(2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

C21H28N4O3 — CID 45257100

IUPAC(2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2noc(C3CCCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIInChI=1S/C21H28N4O3/c26-17-11-12-22-18(17)20(27)23-13-14-7-9-15(10-8-14)19-24-21(28-25-19)16-5-3-1-2-4-6-16/h7-10,16-18,22,26H,1-6,11-13H2,(H,23,27)/t17-,18-/m0/s1
InChIKeyQUGKMZYLJNELAC-ROUUACIJSA-N
MW384.48 g/mol
LogP2.51
Rot. Bonds5

About (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 45257100) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID45257100
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2noc(C3CCCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIInChI=1S/C21H28N4O3/c26-17-11-12-22-18(17)20(27)23-13-14-7-9-15(10-8-14)19-24-21(28-25-19)16-5-3-1-2-4-6-16/h7-10,16-18,22,26H,1-6,11-13H2,(H,23,27)/t17-,18-/m0/s1
InChIKeyQUGKMZYLJNELAC-ROUUACIJSA-N
XLogP2.51
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-N-(4-(5-heptyl-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45256914
(2S,3S)-N-(4-(5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45254217
(2S,3S)-3-hydroxy-N-(4-(5-phenethyl-1,2,4-oxadiazol-3-yl)benzyl)pyrrolidine-2-carboxamide
CID 45254218
(2S,3S)-N-(4-(3-heptyl-1,2,4-oxadiazol-5-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45256739
(2S,3S)-3-hydroxy-N-(4-(5-octyl-1,2,4-oxadiazol-3-yl)benzyl)pyrrolidine-2-carboxamide
CID 45256915
(2S,3S)-3-hydroxy-N-(4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzyl)pyrrolidine-2-carboxamide
CID 45256919
(2S,3S)-N-(4-(5-hexyl-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45257096
(2S,3S)-N-(4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45257097
(2S,3S)-3-hydroxy-N-(4-(5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl)benzyl)pyrrolidine-2-carboxamide
CID 45257098
(2S,3S)-N-(4-(5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45257101
(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-3-hydroxypyrrolidine-2-carboxamide
CID 46911228
(2S,3S)-N-((S)-1-(4-(5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl)phenyl)propyl)-3-hydroxypyrrolidine-2-carboxamide
CID 46911229

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 45257100) is (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is O=C(NCc1ccc(-c2noc(C3CCCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O.
What is the InChIKey of (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QUGKMZYLJNELAC-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N4O3/c26-17-11-12-22-18(17)20(27)23-13-14-7-9-15(10-8-14)19-24-21(28-25-19)16-5-3-1-2-4-6-16/h7-10,16-18,22,26H,1-6,11-13H2,(H,23,27)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 45257100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).