(3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide

C18H23N3O2 — CID 95930872

IUPAC(3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCc1nc(CNC(=O)N2CC[C@H](Cc3ccccc3)C2)oc1C
InChIInChI=1S/C18H23N3O2/c1-13-14(2)23-17(20-13)11-19-18(22)21-9-8-16(12-21)10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,19,22)/t16-/m1/s1
InChIKeyFSQZGTLUEYMHQX-MRXNPFEDSA-N
MW313.40 g/mol
LogP3.07
Rot. Bonds4

About (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide

(3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 95930872) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID95930872
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESCc1nc(CNC(=O)N2CC[C@H](Cc3ccccc3)C2)oc1C
InChIInChI=1S/C18H23N3O2/c1-13-14(2)23-17(20-13)11-19-18(22)21-9-8-16(12-21)10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,19,22)/t16-/m1/s1
InChIKeyFSQZGTLUEYMHQX-MRXNPFEDSA-N
XLogP3.07
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl]azetidin-3-yl]acetic acid
CID 114180734
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-methylpropyl)piperidine-1-carboxamide
CID 71919607
4-benzyl-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152697
4-benzyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 122559335
N-benzyl-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 104954561
1-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
CID 102673140
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111505139
(2S)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 106374898
N-benzyl-3-(4-benzylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139846
3-benzyl-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]pyrrolidine-1-carboxamide
CID 136521896
(3S)-3-benzyl-N-[(2R)-2-methyl-3-morpholin-4-ylpropyl]pyrrolidine-1-carboxamide
CID 95945322
3-(2-aminoethyl)-N-benzylpyrrolidine-1-carboxamide
CID 107654576

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide (CID 95930872) is (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide is Cc1nc(CNC(=O)N2CC[C@H](Cc3ccccc3)C2)oc1C.
What is the InChIKey of (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is FSQZGTLUEYMHQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-14(2)23-17(20-13)11-19-18(22)21-9-8-16(12-21)10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,19,22)/t16-/m1/s1.
What are the key properties of (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide?
(3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 95930872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).