tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H31ClN4O4 — CID 166847072

IUPACtert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1(C)Cc2c(-c3cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc3Cl)cc(C#N)n2C1
InChIInChI=1S/C25H31ClN4O4/c1-23(2,3)33-21(31)30(22(32)34-24(4,5)6)20-10-16(18(26)13-28-20)17-9-15(12-27)29-14-25(7,8)11-19(17)29/h9-10,13H,11,14H2,1-8H3
InChIKeyQMWJHTNAZMROBR-UHFFFAOYSA-N
MW487.00 g/mol
LogP6.33
Rot. Bonds2

About tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 166847072) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID166847072
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Nametert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1(C)Cc2c(-c3cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc3Cl)cc(C#N)n2C1
InChIInChI=1S/C25H31ClN4O4/c1-23(2,3)33-21(31)30(22(32)34-24(4,5)6)20-10-16(18(26)13-28-20)17-9-15(12-27)29-14-25(7,8)11-19(17)29/h9-10,13H,11,14H2,1-8H3
InChIKeyQMWJHTNAZMROBR-UHFFFAOYSA-N
XLogP6.33
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 166847072) is tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1(C)Cc2c(-c3cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc3Cl)cc(C#N)n2C1.
What is the InChIKey of tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QMWJHTNAZMROBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-23(2,3)33-21(31)30(22(32)34-24(4,5)6)20-10-16(18(26)13-28-20)17-9-15(12-27)29-14-25(7,8)11-19(17)29/h9-10,13H,11,14H2,1-8H3.
What are the key properties of tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 487.00 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 166847072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).