(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C14H18N2O3 — CID 114086271

IUPAC(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-9-6-16(8-12(9)14(18)19)7-10-2-4-11(5-3-10)13(15)17/h2-5,9,12H,6-8H2,1H3,(H2,15,17)(H,18,19)/t9-,12-/m1/s1
InChIKeyGINQSDOXFNPXNB-BXKDBHETSA-N
MW262.31 g/mol
LogP0.94
Rot. Bonds4

About (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114086271) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114086271
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-9-6-16(8-12(9)14(18)19)7-10-2-4-11(5-3-10)13(15)17/h2-5,9,12H,6-8H2,1H3,(H2,15,17)(H,18,19)/t9-,12-/m1/s1
InChIKeyGINQSDOXFNPXNB-BXKDBHETSA-N
XLogP0.94
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 87170150
1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063506
(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 66828753
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63722146
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114086271) is (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GINQSDOXFNPXNB-BXKDBHETSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-6-16(8-12(9)14(18)19)7-10-2-4-11(5-3-10)13(15)17/h2-5,9,12H,6-8H2,1H3,(H2,15,17)(H,18,19)/t9-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114086271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).