tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate

C18H25NO3 — CID 124676163

IUPACtert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-14-10-7-11-15(20)16(14)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12H2,1-3H3,(H,19,21)/t14-,16+/m1/s1
InChIKeyQRGRWLRFDOFXKK-ZBFHGGJFSA-N
MW303.40 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate

tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate (PubChem CID 124676163) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate
PubChem CID124676163
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-14-10-7-11-15(20)16(14)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12H2,1-3H3,(H,19,21)/t14-,16+/m1/s1
InChIKeyQRGRWLRFDOFXKK-ZBFHGGJFSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3-oxo-2-phenylcyclohexyl)methyl]carbamate
CID 112757460
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
tert-butyl N-[[2-(2-iodoanilino)cyclopentyl]methyl]carbamate
CID 103695647
tert-butyl N-[[2-(2-chloroanilino)cyclopentyl]methyl]carbamate
CID 103695578
tert-butyl N-[[2-(2-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695367
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[(2-bromocyclopentyl)methyl]carbamate
CID 114313805
tert-butyl N-[[(1R,2S)-2-(trifluoromethyl)cyclobutyl]methyl]carbamate
CID 155904648
tert-butyl N-[[2-(furan-2-ylmethylamino)cyclohexyl]methyl]carbamate
CID 103695350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate (CID 124676163) is tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCC(=O)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate?
The InChIKey is QRGRWLRFDOFXKK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-14-10-7-11-15(20)16(14)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12H2,1-3H3,(H,19,21)/t14-,16+/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate?
tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate has a molecular weight of 303.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 124676163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).