(4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate

C15H17N3O4 — CID 141283919

IUPAC(4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate
SMILESO=C(NCC1CC2=C(CNC2)C1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O4/c19-15(22-14-3-1-13(2-4-14)18(20)21)17-7-10-5-11-8-16-9-12(11)6-10/h1-4,10,16H,5-9H2,(H,17,19)
InChIKeyLQLHLANOJLOKQO-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.99
Rot. Bonds4

About (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate

(4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate (PubChem CID 141283919) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate
PubChem CID141283919
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate
SMILESO=C(NCC1CC2=C(CNC2)C1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O4/c19-15(22-14-3-1-13(2-4-14)18(20)21)17-7-10-5-11-8-16-9-12(11)6-10/h1-4,10,16H,5-9H2,(H,17,19)
InChIKeyLQLHLANOJLOKQO-UHFFFAOYSA-N
XLogP1.99
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 123461260
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 155292894
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
(4-nitrophenyl) N-(1-sulfanylbutyl)carbamate
CID 57179008

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate (CID 141283919) is (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate is O=C(NCC1CC2=C(CNC2)C1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate?
The InChIKey is LQLHLANOJLOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-15(22-14-3-1-13(2-4-14)18(20)21)17-7-10-5-11-8-16-9-12(11)6-10/h1-4,10,16H,5-9H2,(H,17,19).
What are the key properties of (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate?
(4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate has a molecular weight of 303.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate is sourced from PubChem (CID 141283919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).