N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C23H31N3O3 — CID 7319840

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O3/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)24-22(27)19-4-5-20(21(11-19)26(28)29)25-6-2-3-7-25/h4-5,11,15-18H,2-3,6-10,12-14H2,1H3,(H,24,27)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyIJWKYCNHEWUUQZ-SCUMNGBJSA-N
MW397.52 g/mol
LogP4.53
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 7319840) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID7319840
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O3/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)24-22(27)19-4-5-20(21(11-19)26(28)29)25-6-2-3-7-25/h4-5,11,15-18H,2-3,6-10,12-14H2,1H3,(H,24,27)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyIJWKYCNHEWUUQZ-SCUMNGBJSA-N
XLogP4.53
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.53
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

N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide
CID 3882700
N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977536
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 7319840) is N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is C[C@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is IJWKYCNHEWUUQZ-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-15(23-12-16-8-17(13-23)10-18(9-16)14-23)24-22(27)19-4-5-20(21(11-19)26(28)29)25-6-2-3-7-25/h4-5,11,15-18H,2-3,6-10,12-14H2,1H3,(H,24,27)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 397.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 7319840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).