tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate

C29H48N2O6 — CID 158364614

IUPACtert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC1OCc1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H27NO3.C11H21NO3/c1-18(2,3)22-17(20)19-15-11-7-8-12-16(15)21-13-14-9-5-4-6-10-14;1-11(2,3)15-10(14)12-8-6-4-5-7-9(8)13/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,19,20);8-9,13H,4-7H2,1-3H3,(H,12,14)/t15-,16?;8-,9-/m00/s1
InChIKeyGTWLLVMEDVZPHU-GLKRMODZSA-N
MW520.71 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate

tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate (PubChem CID 158364614) has the molecular formula C29H48N2O6 and a molecular weight of 520.71 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
PubChem CID158364614
Molecular FormulaC29H48N2O6
Molecular Weight520.71 g/mol
Exact Mass520.35
IUPAC Nametert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC1OCc1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H27NO3.C11H21NO3/c1-18(2,3)22-17(20)19-15-11-7-8-12-16(15)21-13-14-9-5-4-6-10-14;1-11(2,3)15-10(14)12-8-6-4-5-7-9(8)13/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,19,20);8-9,13H,4-7H2,1-3H3,(H,12,14)/t15-,16?;8-,9-/m00/s1
InChIKeyGTWLLVMEDVZPHU-GLKRMODZSA-N
XLogP5.85
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate (CID 158364614) is tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC1OCc1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate?
The InChIKey is GTWLLVMEDVZPHU-GLKRMODZSA-N. The full InChI is InChI=1S/C18H27NO3.C11H21NO3/c1-18(2,3)22-17(20)19-15-11-7-8-12-16(15)21-13-14-9-5-4-6-10-14;1-11(2,3)15-10(14)12-8-6-4-5-7-9(8)13/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,19,20);8-9,13H,4-7H2,1-3H3,(H,12,14)/t15-,16?;8-,9-/m00/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate?
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate has a molecular weight of 520.71 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate is sourced from PubChem (CID 158364614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).