tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate

C17H31NO3 — CID 10063230

IUPACtert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate
SMILESC=CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5,13-15,19H,1,6-12H2,2-4H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyBOSZWHSOZHZBFM-GJZGRUSLSA-N
MW297.44 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate (PubChem CID 10063230) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate
PubChem CID10063230
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate
SMILESC=CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5,13-15,19H,1,6-12H2,2-4H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyBOSZWHSOZHZBFM-GJZGRUSLSA-N
XLogP3.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 57309590
CID 57309590
CID 10634903
CID 10634903
CID 10912121
CID 10912121
CID 24805996
CID 24805996
CID 102037529
CID 102037529
CID 139042311
CID 139042311
CID 139263757
CID 139263757
CID 93002766
CID 93002766
CID 14805606
CID 14805606
CID 24853555
CID 24853555
CID 10242698
CID 10242698
CID 10729857
CID 10729857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate (CID 10063230) is tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate is C=CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate?
The InChIKey is BOSZWHSOZHZBFM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H31NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5,13-15,19H,1,6-12H2,2-4H3,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate has a molecular weight of 297.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxyhex-5-en-2-yl]carbamate is sourced from PubChem (CID 10063230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).