[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride

C13H18ClN3O5 — CID 119412224

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CC[C@@H](N)C2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C13H17N3O5.ClH/c1-20-11-5-9(10(16(18)19)6-12(11)21-2)13(17)15-4-3-8(14)7-15;/h5-6,8H,3-4,7,14H2,1-2H3;1H/t8-;/m1./s1
InChIKeyCCAHTJFZPRMGKP-DDWIOCJRSA-N
MW331.76 g/mol
LogP1.21
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119412224) has the molecular formula C13H18ClN3O5 and a molecular weight of 331.76 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
PubChem CID119412224
Molecular FormulaC13H18ClN3O5
Molecular Weight331.76 g/mol
Exact Mass331.09
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CC[C@@H](N)C2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C13H17N3O5.ClH/c1-20-11-5-9(10(16(18)19)6-12(11)21-2)13(17)15-4-3-8(14)7-15;/h5-6,8H,3-4,7,14H2,1-2H3;1H/t8-;/m1./s1
InChIKeyCCAHTJFZPRMGKP-DDWIOCJRSA-N
XLogP1.21
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 120820362
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride (CID 119412224) is [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride is COc1cc(C(=O)N2CC[C@@H](N)C2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is CCAHTJFZPRMGKP-DDWIOCJRSA-N. The full InChI is InChI=1S/C13H17N3O5.ClH/c1-20-11-5-9(10(16(18)19)6-12(11)21-2)13(17)15-4-3-8(14)7-15;/h5-6,8H,3-4,7,14H2,1-2H3;1H/t8-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 331.76 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119412224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).