1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone

C15H20ClN3O3 — CID 99823976

IUPAC1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](CN(C)Cc2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C15H20ClN3O3/c1-11(20)18-6-5-13(10-18)9-17(2)8-12-3-4-15(19(21)22)14(16)7-12/h3-4,7,13H,5-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyMTHUYFIVXRFHSK-ZDUSSCGKSA-N
MW325.80 g/mol
LogP2.55
Rot. Bonds5

About 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 99823976) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID99823976
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](CN(C)Cc2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C15H20ClN3O3/c1-11(20)18-6-5-13(10-18)9-17(2)8-12-3-4-15(19(21)22)14(16)7-12/h3-4,7,13H,5-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyMTHUYFIVXRFHSK-ZDUSSCGKSA-N
XLogP2.55
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 97156859
1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 110009631
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
CID 120835248
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591
1-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96553174
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836640
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63274047
1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone
CID 75478052
cis-(1S,2R)-N-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 124778922

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone (CID 99823976) is 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](CN(C)Cc2ccc([N+](=O)[O-])c(Cl)c2)C1.
What is the InChIKey of 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is MTHUYFIVXRFHSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-11(20)18-6-5-13(10-18)9-17(2)8-12-3-4-15(19(21)22)14(16)7-12/h3-4,7,13H,5-6,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 325.80 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99823976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).