tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate

C13H18ClN3O5 — CID 86731217

IUPACtert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
SMILESC[C@@H](COc1cc(Cl)c([N+](=O)[O-])cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClN3O5/c1-8(16-12(18)22-13(2,3)4)7-21-11-5-9(14)10(6-15-11)17(19)20/h5-6,8H,7H2,1-4H3,(H,16,18)/t8-/m0/s1
InChIKeyJGWZWSKEXBYTDA-QMMMGPOBSA-N
MW331.76 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate (PubChem CID 86731217) has the molecular formula C13H18ClN3O5 and a molecular weight of 331.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
PubChem CID86731217
Molecular FormulaC13H18ClN3O5
Molecular Weight331.76 g/mol
Exact Mass331.09
IUPAC Nametert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
SMILESC[C@@H](COc1cc(Cl)c([N+](=O)[O-])cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClN3O5/c1-8(16-12(18)22-13(2,3)4)7-21-11-5-9(14)10(6-15-11)17(19)20/h5-6,8H,7H2,1-4H3,(H,16,18)/t8-/m0/s1
InChIKeyJGWZWSKEXBYTDA-QMMMGPOBSA-N
XLogP2.94
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-[1-[(2-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamate
CID 175199905
tert-butyl N-[1-[(2-chloro-3-methyl-4-pyridinyl)oxy]propan-2-yl]carbamate
CID 167472228
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl N-[(2S)-1-[[2-(6-chloro-4-methyl-3-pyridinyl)-1,3-oxazol-5-yl]oxy]propan-2-yl]carbamate
CID 140853259
tert-butyl N-[(2S)-1-(1-benzylpyrazol-3-yl)oxypropan-2-yl]carbamate
CID 141339263
tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
CID 118996751
dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 169193384
methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623
3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
CID 175596028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate (CID 86731217) is tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate is C[C@@H](COc1cc(Cl)c([N+](=O)[O-])cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate?
The InChIKey is JGWZWSKEXBYTDA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18ClN3O5/c1-8(16-12(18)22-13(2,3)4)7-21-11-5-9(14)10(6-15-11)17(19)20/h5-6,8H,7H2,1-4H3,(H,16,18)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate has a molecular weight of 331.76 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate is sourced from PubChem (CID 86731217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).