tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate

C18H33NO3 — CID 67876970

IUPACtert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate
SMILESCC/C=C/[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO3/c1-5-6-12-16(20)15(13-14-10-8-7-9-11-14)19-17(21)22-18(2,3)4/h6,12,14-16,20H,5,7-11,13H2,1-4H3,(H,19,21)/b12-6+/t15-,16-/m0/s1
InChIKeyYZBGTFIHWCZGPU-PZGQXFMXSA-N
MW311.47 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate (PubChem CID 67876970) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate
PubChem CID67876970
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate
SMILESCC/C=C/[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO3/c1-5-6-12-16(20)15(13-14-10-8-7-9-11-14)19-17(21)22-18(2,3)4/h6,12,14-16,20H,5,7-11,13H2,1-4H3,(H,19,21)/b12-6+/t15-,16-/m0/s1
InChIKeyYZBGTFIHWCZGPU-PZGQXFMXSA-N
XLogP4.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate (CID 67876970) is tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate is CC/C=C/[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate?
The InChIKey is YZBGTFIHWCZGPU-PZGQXFMXSA-N. The full InChI is InChI=1S/C18H33NO3/c1-5-6-12-16(20)15(13-14-10-8-7-9-11-14)19-17(21)22-18(2,3)4/h6,12,14-16,20H,5,7-11,13H2,1-4H3,(H,19,21)/b12-6+/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate has a molecular weight of 311.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3S)-1-cyclohexyl-3-hydroxyhept-4-en-2-yl]carbamate is sourced from PubChem (CID 67876970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).