methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate

C24H23FN2O3 — CID 126463107

IUPACmethyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)CN1Cc1cccc2ccccc12
InChIInChI=1S/C24H23FN2O3/c1-30-24(29)22-13-18(26-23(28)20-11-4-5-12-21(20)25)15-27(22)14-17-9-6-8-16-7-2-3-10-19(16)17/h2-12,18,22H,13-15H2,1H3,(H,26,28)/t18-,22+/m1/s1
InChIKeyNJLKJZFMWSNEAN-GCJKJVERSA-N
MW406.46 g/mol
LogP3.52
Rot. Bonds5

About methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 126463107) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID126463107
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Namemethyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)CN1Cc1cccc2ccccc12
InChIInChI=1S/C24H23FN2O3/c1-30-24(29)22-13-18(26-23(28)20-11-4-5-12-21(20)25)15-27(22)14-17-9-6-8-16-7-2-3-10-19(16)17/h2-12,18,22H,13-15H2,1H3,(H,26,28)/t18-,22+/m1/s1
InChIKeyNJLKJZFMWSNEAN-GCJKJVERSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-2-((S)-1-Benzylcarbamoyl-3-methyl-butylamino)-4-(1,3-dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-butyric acid
CID 10074738
(R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-2-[(S)-1-(3-fluoro-benzylcarbamoyl)-3-methyl-butylamino]-butyric acid
CID 10256080
(R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-2-((S)-3-methyl-1-phenethylcarbamoyl-butylamino)-butyric acid
CID 10346437
(R)-2-[(S)-1-(Benzyl-methyl-carbamoyl)-3-methyl-butylamino]-4-(1,3-dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-butyric acid
CID 10414150
methyl (2R)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 41589796
4-Dipentylcarbamoyl-4-[(naphthalene-1-carbonyl)-amino]-butyric acid
CID 14519979
(R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-2-[(R)-3-methyl-1-(1-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 44374235
(R)-4-(1,3-Dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-2-[(S)-3-methyl-1-(1-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 44374353
(R)-2-[(S)-3-Methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-4-(1-oxo-1,3-dihydro-benzo[f]isoindol-2-yl)-butyric acid
CID 44374370
4-Fluoro-N-{(3R)-1-[(6-fluoro-2-naphthyl)methyl]-pyrrolidin-3-yl}benzamide
CID 45271882
methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(2-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 45488489
Ethyl 2-methyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 46944060

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate (CID 126463107) is methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)CN1Cc1cccc2ccccc12.
What is the InChIKey of methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is NJLKJZFMWSNEAN-GCJKJVERSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-30-24(29)22-13-18(26-23(28)20-11-4-5-12-21(20)25)15-27(22)14-17-9-6-8-16-7-2-3-10-19(16)17/h2-12,18,22H,13-15H2,1H3,(H,26,28)/t18-,22+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 126463107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).