(3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide

C16H22ClN3O2 — CID 97057305

IUPAC(3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide
SMILESC[C@@H](CC(=O)N[C@@H]1CCN(C(N)=O)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2/c1-11(8-12-2-4-13(17)5-3-12)9-15(21)19-14-6-7-20(10-14)16(18)22/h2-5,11,14H,6-10H2,1H3,(H2,18,22)(H,19,21)/t11-,14-/m1/s1
InChIKeyITFJBXTYQYTTKK-BXUZGUMPSA-N
MW323.82 g/mol
LogP2.18
Rot. Bonds5

About (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide

(3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide (PubChem CID 97057305) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide
PubChem CID97057305
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide
SMILESC[C@@H](CC(=O)N[C@@H]1CCN(C(N)=O)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2/c1-11(8-12-2-4-13(17)5-3-12)9-15(21)19-14-6-7-20(10-14)16(18)22/h2-5,11,14H,6-10H2,1H3,(H2,18,22)(H,19,21)/t11-,14-/m1/s1
InChIKeyITFJBXTYQYTTKK-BXUZGUMPSA-N
XLogP2.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[(2R)-3-(3-chlorophenyl)-2-methylpropanoyl]amino]pyrrolidine-1-carboxamide
CID 97243727
4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxamide
CID 43767026
2-amino-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 54551711
N-[(3S)-1-carbamoylpyrrolidin-3-yl]-1-[(2R)-1-phenylpropan-2-yl]pyrrole-2-carboxamide
CID 97333048
4-[3-(4-chlorophenyl)propanoylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 108562341
4-(4-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83931157
2-(4-chlorophenoxy)-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 32542579
(3R)-3-[[2-[(2-chlorophenyl)methyl-ethylamino]acetyl]amino]pyrrolidine-1-carboxamide
CID 100755826
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947
2-(4-chlorophenyl)-N-[1-(cyclopentanecarbonyl)piperidin-4-yl]acetamide
CID 110819967
N-(1-acetylpiperidin-4-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 55446686
methyl 4-[[(3R)-3-methyl-5-phenylpentanoyl]amino]piperidine-1-carboxylate
CID 94812309

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide (CID 97057305) is (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide is C[C@@H](CC(=O)N[C@@H]1CCN(C(N)=O)C1)Cc1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide?
The InChIKey is ITFJBXTYQYTTKK-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-11(8-12-2-4-13(17)5-3-12)9-15(21)19-14-6-7-20(10-14)16(18)22/h2-5,11,14H,6-10H2,1H3,(H2,18,22)(H,19,21)/t11-,14-/m1/s1.
What are the key properties of (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide?
(3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 323.82 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3R)-4-(4-chlorophenyl)-3-methylbutanoyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97057305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).