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

C21H39NO3 — CID 56988028

IUPACtert-butyl N-[(2S,4S,5R)-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-FHWLQOOXSA-N
MW353.55 g/mol
LogP5.06
Rot. Bonds8

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

tert-butyl N-[(2S,4S,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate (PubChem CID 56988028) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is tert-butyl N-[(2S,4S,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4S,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate
PubChem CID56988028
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nametert-butyl N-[(2S,4S,5R)-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-FHWLQOOXSA-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'}

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

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Related Compounds

tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamate
CID 68715214
tert-butyl N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamate
CID 59382980
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4S,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4S,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate (CID 56988028) is tert-butyl N-[(2S,4S,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4S,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4S,5R)-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,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate?
The InChIKey is ZOJOPUPDIGVXRZ-FHWLQOOXSA-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,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate?
tert-butyl N-[(2S,4S,5R)-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,5R)-1-cyclohexyl-4-hydroxy-5-propan-2-ylhept-6-en-2-yl]carbamate is sourced from PubChem (CID 56988028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).