tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate

C19H27N3O5 — CID 162384002

IUPACtert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)20-11-5-4-6-14-12-17(23)21(13-14)15-7-9-16(10-8-15)22(25)26/h7-10,14H,4-6,11-13H2,1-3H3,(H,20,24)
InChIKeyOOBGGLZAWCBXTM-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.64
Rot. Bonds7

About tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate

tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate (PubChem CID 162384002) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
PubChem CID162384002
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nametert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)20-11-5-4-6-14-12-17(23)21(13-14)15-7-9-16(10-8-15)22(25)26/h7-10,14H,4-6,11-13H2,1-3H3,(H,20,24)
InChIKeyOOBGGLZAWCBXTM-UHFFFAOYSA-N
XLogP3.64
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[4-[1-(4-aminophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate
CID 162384003
4-(2-hydroxyethoxymethyl)-1-(4-nitrophenyl)pyrrolidin-2-one
CID 162383992
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659109
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 29131189
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate (CID 162384002) is tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate?
The InChIKey is OOBGGLZAWCBXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)20-11-5-4-6-14-12-17(23)21(13-14)15-7-9-16(10-8-15)22(25)26/h7-10,14H,4-6,11-13H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate?
tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate has a molecular weight of 377.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-nitrophenyl)-5-oxopyrrolidin-3-yl]butyl]carbamate is sourced from PubChem (CID 162384002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).