(2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

C21H38N2O3 — CID 67953237

IUPAC(2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2CC2CCOCC2)CC1
InChIInChI=1S/C21H38N2O3/c1-21(2,3)16-4-6-17(7-5-16)22-20(25)19-12-18(24)14-23(19)13-15-8-10-26-11-9-15/h15-19,24H,4-14H2,1-3H3,(H,22,25)/t16?,17?,18-,19+/m1/s1
InChIKeyPHXDRBGPWDMPCE-GMNCBBECSA-N
MW366.55 g/mol
LogP2.57
Rot. Bonds4

About (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 67953237) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID67953237
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name(2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2CC2CCOCC2)CC1
InChIInChI=1S/C21H38N2O3/c1-21(2,3)16-4-6-17(7-5-16)22-20(25)19-12-18(24)14-23(19)13-15-8-10-26-11-9-15/h15-19,24H,4-14H2,1-3H3,(H,22,25)/t16?,17?,18-,19+/m1/s1
InChIKeyPHXDRBGPWDMPCE-GMNCBBECSA-N
XLogP2.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (CID 67953237) is (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is CC(C)(C)C1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2CC2CCOCC2)CC1.
What is the InChIKey of (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is PHXDRBGPWDMPCE-GMNCBBECSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-21(2,3)16-4-6-17(7-5-16)22-20(25)19-12-18(24)14-23(19)13-15-8-10-26-11-9-15/h15-19,24H,4-14H2,1-3H3,(H,22,25)/t16?,17?,18-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 366.55 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).