[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride

C11H13Cl2N3O3 — CID 119934218

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12ClN3O3.ClH/c12-7-1-2-9(10(5-7)15(17)18)11(16)14-4-3-8(13)6-14;/h1-2,5,8H,3-4,6,13H2;1H/t8-;/m0./s1
InChIKeyRWLADWKXGUCHCL-QRPNPIFTSA-N
MW306.15 g/mol
LogP1.84
Rot. Bonds2

About [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119934218) has the molecular formula C11H13Cl2N3O3 and a molecular weight of 306.15 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
PubChem CID119934218
Molecular FormulaC11H13Cl2N3O3
Molecular Weight306.15 g/mol
Exact Mass305.03
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12ClN3O3.ClH/c12-7-1-2-9(10(5-7)15(17)18)11(16)14-4-3-8(13)6-14;/h1-2,5,8H,3-4,6,13H2;1H/t8-;/m0./s1
InChIKeyRWLADWKXGUCHCL-QRPNPIFTSA-N
XLogP1.84
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
[(3S)-3-aminopyrrolidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 94339999

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride (CID 119934218) is [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride is Cl.N[C@H]1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is RWLADWKXGUCHCL-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H12ClN3O3.ClH/c12-7-1-2-9(10(5-7)15(17)18)11(16)14-4-3-8(13)6-14;/h1-2,5,8H,3-4,6,13H2;1H/t8-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 306.15 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119934218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).