tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate

C21H38N2O4 — CID 170758316

IUPACtert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate
SMILESC[C@@H](OCC1CCCCC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C21H38N2O4/c1-16(26-15-17-11-7-5-8-12-17)18(22-20(25)27-21(2,3)4)19(24)23-13-9-6-10-14-23/h16-18H,5-15H2,1-4H3,(H,22,25)/t16-,18+/m1/s1
InChIKeyIWQZSPOQLFDDIL-AEFFLSMTSA-N
MW382.55 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate (PubChem CID 170758316) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate
PubChem CID170758316
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Nametert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate
SMILESC[C@@H](OCC1CCCCC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C21H38N2O4/c1-16(26-15-17-11-7-5-8-12-17)18(22-20(25)27-21(2,3)4)19(24)23-13-9-6-10-14-23/h16-18H,5-15H2,1-4H3,(H,22,25)/t16-,18+/m1/s1
InChIKeyIWQZSPOQLFDDIL-AEFFLSMTSA-N
XLogP3.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate (CID 170758316) is tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate is C[C@@H](OCC1CCCCC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate?
The InChIKey is IWQZSPOQLFDDIL-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H38N2O4/c1-16(26-15-17-11-7-5-8-12-17)18(22-20(25)27-21(2,3)4)19(24)23-13-9-6-10-14-23/h16-18H,5-15H2,1-4H3,(H,22,25)/t16-,18+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate has a molecular weight of 382.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamate is sourced from PubChem (CID 170758316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).