(4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine

C11H14ClN3O3 — CID 115471805

IUPAC(4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
SMILESCO[C@H]1CNCC1Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3/c1-18-11-6-13-5-9(11)14-8-4-7(12)2-3-10(8)15(16)17/h2-4,9,11,13-14H,5-6H2,1H3/t9?,11-/m0/s1
InChIKeyZBUYSZDHNYPIFL-UMJHXOGRSA-N
MW271.70 g/mol
LogP1.65
Rot. Bonds4

About (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine

(4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine (PubChem CID 115471805) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine.

Molecular Properties

Compound Name(4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
PubChem CID115471805
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name(4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
SMILESCO[C@H]1CNCC1Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3/c1-18-11-6-13-5-9(11)14-8-4-7(12)2-3-10(8)15(16)17/h2-4,9,11,13-14H,5-6H2,1H3/t9?,11-/m0/s1
InChIKeyZBUYSZDHNYPIFL-UMJHXOGRSA-N
XLogP1.65
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4S)-N-(5-fluoro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
CID 62378345
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 43598978
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine
CID 114988367
N-(5-chloro-2-nitrophenyl)-1-oxothian-4-amine
CID 54981715
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitropyridin-2-amine
CID 62475877
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
CID 43594209
N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine
CID 43598911
4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide
CID 43597115
N-bromo-5-chloro-2-nitroaniline
CID 150892624

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine?
The IUPAC name of (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine (CID 115471805) is (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine.
What is the SMILES notation for (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine?
The canonical SMILES for (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine is CO[C@H]1CNCC1Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine?
The InChIKey is ZBUYSZDHNYPIFL-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-18-11-6-13-5-9(11)14-8-4-7(12)2-3-10(8)15(16)17/h2-4,9,11,13-14H,5-6H2,1H3/t9?,11-/m0/s1.
What are the key properties of (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine?
(4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine has a molecular weight of 271.70 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-chloro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine is sourced from PubChem (CID 115471805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).