benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

C21H23FN2O3 — CID 163269815

IUPACbenzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2C)ccc1F
InChIInChI=1S/C21H23FN2O3/c1-14-10-17(8-9-19(14)22)23-20(25)18-12-24(11-15(18)2)21(26)27-13-16-6-4-3-5-7-16/h3-10,15,18H,11-13H2,1-2H3,(H,23,25)/t15-,18+/m0/s1
InChIKeyNWBZLYRDRSYQGL-MAUKXSAKSA-N
MW370.42 g/mol
LogP3.98
Rot. Bonds4

About benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 163269815) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID163269815
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namebenzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2C)ccc1F
InChIInChI=1S/C21H23FN2O3/c1-14-10-17(8-9-19(14)22)23-20(25)18-12-24(11-15(18)2)21(26)27-13-16-6-4-3-5-7-16/h3-10,15,18H,11-13H2,1-2H3,(H,23,25)/t15-,18+/m0/s1
InChIKeyNWBZLYRDRSYQGL-MAUKXSAKSA-N
XLogP3.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366473
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 163269815) is benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is Cc1cc(NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2C)ccc1F.
What is the InChIKey of benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NWBZLYRDRSYQGL-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-14-10-17(8-9-19(14)22)23-20(25)18-12-24(11-15(18)2)21(26)27-13-16-6-4-3-5-7-16/h3-10,15,18H,11-13H2,1-2H3,(H,23,25)/t15-,18+/m0/s1.
What are the key properties of benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163269815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).