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

C16H23NO3 — CID 122120797

IUPAC(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccccc1CN1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H23NO3/c1-11(2)20-15-7-5-4-6-13(15)9-17-8-12(3)14(10-17)16(18)19/h4-7,11-12,14H,8-10H2,1-3H3,(H,18,19)/t12-,14-/m1/s1
InChIKeyQTFPWJJGRRVWCN-TZMCWYRMSA-N
MW277.36 g/mol
LogP2.63
Rot. Bonds5

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

(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 122120797) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID122120797
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccccc1CN1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H23NO3/c1-11(2)20-15-7-5-4-6-13(15)9-17-8-12(3)14(10-17)16(18)19/h4-7,11-12,14H,8-10H2,1-3H3,(H,18,19)/t12-,14-/m1/s1
InChIKeyQTFPWJJGRRVWCN-TZMCWYRMSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848340
(2,6-dimethylmorpholin-4-yl)-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]methanone
CID 55916474
(3S,4S)-1-[(3-bromo-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120695
1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121437
1-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111113750
(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 167987924
1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65065652
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909083
(2R)-2-hydroxy-2-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489722
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 122120797) is (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CC(C)Oc1ccccc1CN1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QTFPWJJGRRVWCN-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)20-15-7-5-4-6-13(15)9-17-8-12(3)14(10-17)16(18)19/h4-7,11-12,14H,8-10H2,1-3H3,(H,18,19)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).