N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide

C18H23N3O4 — CID 100679525

IUPACN-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N[C@H]1CCN(C(=O)C2CCCC2)C1
InChIInChI=1S/C18H23N3O4/c1-12-5-4-8-15(21(24)25)16(12)17(22)19-14-9-10-20(11-14)18(23)13-6-2-3-7-13/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyCMLXMRVPUCNVAV-AWEZNQCLSA-N
MW345.40 g/mol
LogP2.42
Rot. Bonds4

About N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide

N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide (PubChem CID 100679525) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide
PubChem CID100679525
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N[C@H]1CCN(C(=O)C2CCCC2)C1
InChIInChI=1S/C18H23N3O4/c1-12-5-4-8-15(21(24)25)16(12)17(22)19-14-9-10-20(11-14)18(23)13-6-2-3-7-13/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyCMLXMRVPUCNVAV-AWEZNQCLSA-N
XLogP2.42
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.42
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

[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid
CID 120550986
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 53016414
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]benzamide;hydrochloride
CID 119945821
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
cyclohexyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 47053881
[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 116639174
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 126780268

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide?
The IUPAC name of N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide (CID 100679525) is N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide is Cc1cccc([N+](=O)[O-])c1C(=O)N[C@H]1CCN(C(=O)C2CCCC2)C1.
What is the InChIKey of N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide?
The InChIKey is CMLXMRVPUCNVAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-5-4-8-15(21(24)25)16(12)17(22)19-14-9-10-20(11-14)18(23)13-6-2-3-7-13/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3,(H,19,22)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide?
N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide has a molecular weight of 345.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 100679525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).