(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide

C20H29N3O2 — CID 120637262

IUPAC(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)CCN1
InChIInChI=1S/C20H29N3O2/c1-15-13-17(9-11-21-15)20(25)22-18-10-12-23(14-18)19(24)8-7-16-5-3-2-4-6-16/h2-6,15,17-18,21H,7-14H2,1H3,(H,22,25)/t15-,17-,18?/m0/s1
InChIKeyKLNZGQBXZNNBFU-LUIZSJORSA-N
MW343.47 g/mol
LogP1.72
Rot. Bonds5

About (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide

(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide (PubChem CID 120637262) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
PubChem CID120637262
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)CCN1
InChIInChI=1S/C20H29N3O2/c1-15-13-17(9-11-21-15)20(25)22-18-10-12-23(14-18)19(24)8-7-16-5-3-2-4-6-16/h2-6,15,17-18,21H,7-14H2,1H3,(H,22,25)/t15-,17-,18?/m0/s1
InChIKeyKLNZGQBXZNNBFU-LUIZSJORSA-N
XLogP1.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]morpholine-3-carboxamide
CID 120936054
N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 110820836
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
(3S)-1-(3-phenylpropanoyl)-N-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]piperidine-3-carboxamide
CID 102220745
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 82244369
2-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 119339216
N-(2-methylpiperidin-4-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 120599408
(2S,4S)-N-(1-benzyl-3,5-dimethylpiperidin-4-yl)-2-methylpiperidine-4-carboxamide
CID 120647087
(2S,4S)-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylpiperidine-4-carboxamide
CID 120636405
2-methyl-N-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
CID 97066119
3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122006185

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide (CID 120637262) is (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)CCN1.
What is the InChIKey of (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide?
The InChIKey is KLNZGQBXZNNBFU-LUIZSJORSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15-13-17(9-11-21-15)20(25)22-18-10-12-23(14-18)19(24)8-7-16-5-3-2-4-6-16/h2-6,15,17-18,21H,7-14H2,1H3,(H,22,25)/t15-,17-,18?/m0/s1.
What are the key properties of (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide?
(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 120637262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).