tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H50Cl2N6O12 — CID 160630179

IUPACtert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])cc1Cl.CC(C)(C)OC(=O)Nc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C20H30ClN3O6.C15H20ClN3O6/c1-18(2,3)28-15(25)23-12-10-13(21)14(22-11-12)24(16(26)29-19(4,5)6)17(27)30-20(7,8)9;1-14(2,3)24-12(20)18(13(21)25-15(4,5)6)11-10(16)7-9(8-17-11)19(22)23/h10-11H,1-9H3,(H,23,25);7-8H,1-6H3
InChIKeyRHVAAMJTCRKWSH-UHFFFAOYSA-N
MW817.72 g/mol
LogP10.08
Rot. Bonds4

About tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 160630179) has the molecular formula C35H50Cl2N6O12 and a molecular weight of 817.72 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID160630179
Molecular FormulaC35H50Cl2N6O12
Molecular Weight817.72 g/mol
Exact Mass816.29
IUPAC Nametert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])cc1Cl.CC(C)(C)OC(=O)Nc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C20H30ClN3O6.C15H20ClN3O6/c1-18(2,3)28-15(25)23-12-10-13(21)14(22-11-12)24(16(26)29-19(4,5)6)17(27)30-20(7,8)9;1-14(2,3)24-12(20)18(13(21)25-15(4,5)6)11-10(16)7-9(8-17-11)19(22)23/h10-11H,1-9H3,(H,23,25);7-8H,1-6H3
InChIKeyRHVAAMJTCRKWSH-UHFFFAOYSA-N
XLogP10.08
TPSA218.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.72
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
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tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
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tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate
CID 139271472
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CID 91123393
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CID 161489712
tert-butyl N-(3-iodo-5-nitrophenyl)carbamate
CID 66545168
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
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tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 160630179) is tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])cc1Cl.CC(C)(C)OC(=O)Nc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RHVAAMJTCRKWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O6.C15H20ClN3O6/c1-18(2,3)28-15(25)23-12-10-13(21)14(22-11-12)24(16(26)29-19(4,5)6)17(27)30-20(7,8)9;1-14(2,3)24-12(20)18(13(21)25-15(4,5)6)11-10(16)7-9(8-17-11)19(22)23/h10-11H,1-9H3,(H,23,25);7-8H,1-6H3.
What are the key properties of tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 817.72 g/mol, XLogP of 10.08, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 160630179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).