(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid

C18H23N3O5 — CID 119365017

IUPAC(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N3O5/c1-12-6-9-19(10-7-12)14-5-4-13(11-16(14)21(25)26)17(22)20-8-2-3-15(20)18(23)24/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyGCUVRUDYCZYKHB-HNNXBMFYSA-N
MW361.40 g/mol
LogP2.52
Rot. Bonds4

About (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365017) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365017
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N3O5/c1-12-6-9-19(10-7-12)14-5-4-13(11-16(14)21(25)26)17(22)20-8-2-3-15(20)18(23)24/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyGCUVRUDYCZYKHB-HNNXBMFYSA-N
XLogP2.52
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.52
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

(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210
1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119357035
[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119437423
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
CID 2960327

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid (CID 119365017) is (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid is CC1CCN(c2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GCUVRUDYCZYKHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-12-6-9-19(10-7-12)14-5-4-13(11-16(14)21(25)26)17(22)20-8-2-3-15(20)18(23)24/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).