tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate

C21H39NO3 — CID 57309590

IUPACtert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate
SMILESC=C[C@H](C(C)C)[C@@H](O)C[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO3/c1-7-18(15(2)3)19(23)14-17(13-16-11-9-8-10-12-16)22-20(24)25-21(4,5)6/h7,15-19,23H,1,8-14H2,2-6H3,(H,22,24)/t17-,18+,19-/m0/s1
InChIKeyZOJOPUPDIGVXRZ-OTWHNJEPSA-N
MW353.55 g/mol
LogP5.06
Rot. Bonds8

About tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate

tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate (PubChem CID 57309590) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate
PubChem CID57309590
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nametert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate
SMILESC=C[C@H](C(C)C)[C@@H](O)C[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO3/c1-7-18(15(2)3)19(23)14-17(13-16-11-9-8-10-12-16)22-20(24)25-21(4,5)6/h7,15-19,23H,1,8-14H2,2-6H3,(H,22,24)/t17-,18+,19-/m0/s1
InChIKeyZOJOPUPDIGVXRZ-OTWHNJEPSA-N
XLogP5.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.06
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-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate (CID 57309590) is tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate is C=C[C@H](C(C)C)[C@@H](O)C[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate?
The InChIKey is ZOJOPUPDIGVXRZ-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H39NO3/c1-7-18(15(2)3)19(23)14-17(13-16-11-9-8-10-12-16)22-20(24)25-21(4,5)6/h7,15-19,23H,1,8-14H2,2-6H3,(H,22,24)/t17-,18+,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate?
tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate has a molecular weight of 353.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4S,5S)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate is sourced from PubChem (CID 57309590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).