N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide

C27H31FN2O3 — CID 156533969

IUPACN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1)C1CCCO1
InChIInChI=1S/C27H31FN2O3/c28-22-10-3-9-21(17-22)20-8-1-5-18(15-20)16-24-23(29-26(31)25-11-4-14-33-25)12-13-30(24)27(32)19-6-2-7-19/h1,3,5,8-10,15,17,19,23-25H,2,4,6-7,11-14,16H2,(H,29,31)/t23-,24-,25?/m0/s1
InChIKeyJKCQICVPOXJQLO-JWDFLIAJSA-N
MW450.55 g/mol
LogP4.10
Rot. Bonds6

About N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide

N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide (PubChem CID 156533969) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide
PubChem CID156533969
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC NameN-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1)C1CCCO1
InChIInChI=1S/C27H31FN2O3/c28-22-10-3-9-21(17-22)20-8-1-5-18(15-20)16-24-23(29-26(31)25-11-4-14-33-25)12-13-30(24)27(32)19-6-2-7-19/h1,3,5,8-10,15,17,19,23-25H,2,4,6-7,11-14,16H2,(H,29,31)/t23-,24-,25?/m0/s1
InChIKeyJKCQICVPOXJQLO-JWDFLIAJSA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 153382022
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
[(2R,3R)-3-amino-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 156533967
tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 153382023
[3-amino-2-[[4-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 137471212
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 137469770
(3S)-3-[[3-(3-fluorophenyl)phenyl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxamide
CID 92569611
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
[3-amino-2-[(3-fluoro-5-phenylphenyl)methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 137471231
N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617125
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide (CID 156533969) is N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide is O=C(N[C@H]1CCN(C(=O)C2CCC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1)C1CCCO1.
What is the InChIKey of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide?
The InChIKey is JKCQICVPOXJQLO-JWDFLIAJSA-N. The full InChI is InChI=1S/C27H31FN2O3/c28-22-10-3-9-21(17-22)20-8-1-5-18(15-20)16-24-23(29-26(31)25-11-4-14-33-25)12-13-30(24)27(32)19-6-2-7-19/h1,3,5,8-10,15,17,19,23-25H,2,4,6-7,11-14,16H2,(H,29,31)/t23-,24-,25?/m0/s1.
What are the key properties of N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide?
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 156533969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).