cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate

C23H32FNO4 — CID 145135082

IUPACcis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C[C@H]1CCC(=O)[C@H](C)[C@@H](OC)C1C[C@H](F)CN1
InChIInChI=1S/C23H32FNO4/c1-15(21(28-2)19-11-18(24)14-25-19)20(26)10-9-17-13-23(17,22(27)29-3)12-16-7-5-4-6-8-16/h4-8,15,17-19,21,25H,9-14H2,1-3H3/t15-,17+,18-,19?,21+,23+/m0/s1
InChIKeyLXRUYXUFIDDKOE-BERWBRAQSA-N
MW405.51 g/mol
LogP3.11
Rot. Bonds10

About cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate

cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate (PubChem CID 145135082) has the molecular formula C23H32FNO4 and a molecular weight of 405.51 g/mol. Its IUPAC name is cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate
PubChem CID145135082
Molecular FormulaC23H32FNO4
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Namecis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C[C@H]1CCC(=O)[C@H](C)[C@@H](OC)C1C[C@H](F)CN1
InChIInChI=1S/C23H32FNO4/c1-15(21(28-2)19-11-18(24)14-25-19)20(26)10-9-17-13-23(17,22(27)29-3)12-16-7-5-4-6-8-16/h4-8,15,17-19,21,25H,9-14H2,1-3H3/t15-,17+,18-,19?,21+,23+/m0/s1
InChIKeyLXRUYXUFIDDKOE-BERWBRAQSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 71294489
(2,2,2-trifluoroacetyl) (2R,3R)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate
CID 89428042
trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate
CID 89428087
cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 89498452
(2R,3R)-2-benzyl-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 89824193
sodium;(2R,3R)-2-benzyl-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetate
CID 89824441
(2,2,2-trifluoroacetyl) (2R,3S)-3-methoxy-2-methyl-4-phenyl-3-[(2S)-pyrrolidin-2-yl]butanoate
CID 90005648
methyl (2S)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]propanoyl]amino]propanoate
CID 117828889
tert-butyl (2S)-2-[[(2R,3R)-3-[(3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-fluorophenyl)propanoate
CID 122494740
tert-butyl (6S)-6-[3-[[3-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 132187438
tert-butyl 4-fluoro-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 132187445
tert-butyl (2S,4S)-4-fluoro-2-[(1R,2R)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 132187446

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate (CID 145135082) is cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate is COC(=O)[C@]1(Cc2ccccc2)C[C@H]1CCC(=O)[C@H](C)[C@@H](OC)C1C[C@H](F)CN1.
What is the InChIKey of cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate?
The InChIKey is LXRUYXUFIDDKOE-BERWBRAQSA-N. The full InChI is InChI=1S/C23H32FNO4/c1-15(21(28-2)19-11-18(24)14-25-19)20(26)10-9-17-13-23(17,22(27)29-3)12-16-7-5-4-6-8-16/h4-8,15,17-19,21,25H,9-14H2,1-3H3/t15-,17+,18-,19?,21+,23+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate?
cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate has a molecular weight of 405.51 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-1-benzyl-2-[(4R,5R)-5-[(4S)-4-fluoropyrrolidin-2-yl]-5-methoxy-4-methyl-3-oxopentyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 145135082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).