(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C16H23NO4 — CID 122038785

IUPAC(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(CN2CCC[C@H]2C(=O)O)ccc1OC(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)21-14-7-6-12(9-15(14)20-3)10-17-8-4-5-13(17)16(18)19/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyNXZNFZIEWKWQSZ-ZDUSSCGKSA-N
MW293.36 g/mol
LogP2.53
Rot. Bonds6

About (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038785) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038785
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(CN2CCC[C@H]2C(=O)O)ccc1OC(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)21-14-7-6-12(9-15(14)20-3)10-17-8-4-5-13(17)16(18)19/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyNXZNFZIEWKWQSZ-ZDUSSCGKSA-N
XLogP2.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124642
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124337
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
(2S)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038883
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909083

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 122038785) is (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(CN2CCC[C@H]2C(=O)O)ccc1OC(C)C.
What is the InChIKey of (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NXZNFZIEWKWQSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)21-14-7-6-12(9-15(14)20-3)10-17-8-4-5-13(17)16(18)19/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).