[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone

C17H24N4O3 — CID 119413117

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CC[C@@H](N)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O3/c1-12-4-7-19(8-5-12)15-3-2-13(10-16(15)21(23)24)17(22)20-9-6-14(18)11-20/h2-3,10,12,14H,4-9,11,18H2,1H3/t14-/m1/s1
InChIKeyALUHLOVHVBLOES-CQSZACIVSA-N
MW332.40 g/mol
LogP2.00
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone (PubChem CID 119413117) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
PubChem CID119413117
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CC[C@@H](N)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O3/c1-12-4-7-19(8-5-12)15-3-2-13(10-16(15)21(23)24)17(22)20-9-6-14(18)11-20/h2-3,10,12,14H,4-9,11,18H2,1H3/t14-/m1/s1
InChIKeyALUHLOVHVBLOES-CQSZACIVSA-N
XLogP2.00
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 46454720
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidin-4-yl]methanone
CID 25482351
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563649

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone (CID 119413117) is [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone is CC1CCN(c2ccc(C(=O)N3CC[C@@H](N)C3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The InChIKey is ALUHLOVHVBLOES-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-12-4-7-19(8-5-12)15-3-2-13(10-16(15)21(23)24)17(22)20-9-6-14(18)11-20/h2-3,10,12,14H,4-9,11,18H2,1H3/t14-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone has a molecular weight of 332.40 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone is sourced from PubChem (CID 119413117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).