[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride

C11H13Cl2N3O3 — CID 119409615

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H12ClN3O3.ClH/c12-8-3-7(4-10(5-8)15(17)18)11(16)14-2-1-9(13)6-14;/h3-5,9H,1-2,6,13H2;1H/t9-;/m1./s1
InChIKeyIFKDDDPWCHHHEF-SBSPUUFOSA-N
MW306.15 g/mol
LogP1.84
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride (PubChem CID 119409615) has the molecular formula C11H13Cl2N3O3 and a molecular weight of 306.15 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
PubChem CID119409615
Molecular FormulaC11H13Cl2N3O3
Molecular Weight306.15 g/mol
Exact Mass305.03
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H12ClN3O3.ClH/c12-8-3-7(4-10(5-8)15(17)18)11(16)14-2-1-9(13)6-14;/h3-5,9H,1-2,6,13H2;1H/t9-;/m1./s1
InChIKeyIFKDDDPWCHHHEF-SBSPUUFOSA-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

[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone
CID 81473722
(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999420
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801387
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705169
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dichlorophenyl)methanone;hydrochloride
CID 120816240
(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride (CID 119409615) is [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is IFKDDDPWCHHHEF-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H12ClN3O3.ClH/c12-8-3-7(4-10(5-8)15(17)18)11(16)14-2-1-9(13)6-14;/h3-5,9H,1-2,6,13H2;1H/t9-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-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 [(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119409615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).