tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid

C21H35NO4 — CID 70066966

IUPACtert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid
SMILESC=C(C)CC1CC(C(CC2CCCCC2)N(C(=O)O)C(C)(C)C)OC1=O
InChIInChI=1S/C21H35NO4/c1-14(2)11-16-13-18(26-19(16)23)17(12-15-9-7-6-8-10-15)22(20(24)25)21(3,4)5/h15-18H,1,6-13H2,2-5H3,(H,24,25)
InChIKeyFAQXRJRKEPAMBP-UHFFFAOYSA-N
MW365.51 g/mol
LogP5.00
Rot. Bonds6

About tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid

tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid (PubChem CID 70066966) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid
PubChem CID70066966
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Nametert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid
SMILESC=C(C)CC1CC(C(CC2CCCCC2)N(C(=O)O)C(C)(C)C)OC1=O
InChIInChI=1S/C21H35NO4/c1-14(2)11-16-13-18(26-19(16)23)17(12-15-9-7-6-8-10-15)22(20(24)25)21(3,4)5/h15-18H,1,6-13H2,2-5H3,(H,24,25)
InChIKeyFAQXRJRKEPAMBP-UHFFFAOYSA-N
XLogP5.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
CID 87182551
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-(2-chloroprop-2-enyl)oxolan-2-one
CID 18634542
tert-butyl-[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]carbamic acid
CID 69298750
tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
CID 54107649
tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid
CID 87303013
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one
CID 57003776
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride
CID 67905931
(3S,5S)-5-[(1R)-2-cyclohexyl-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 14411946
[(2S)-1-amino-3-cyclohexylpropan-2-yl]-(2-methylbutan-2-yl)carbamic acid
CID 174639349
2-(2-methylprop-2-enyl)cyclotridecan-1-one
CID 164771739
[(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid
CID 18642989
2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid
CID 68703679

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid (CID 70066966) is tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid is C=C(C)CC1CC(C(CC2CCCCC2)N(C(=O)O)C(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid?
The InChIKey is FAQXRJRKEPAMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-14(2)11-16-13-18(26-19(16)23)17(12-15-9-7-6-8-10-15)22(20(24)25)21(3,4)5/h15-18H,1,6-13H2,2-5H3,(H,24,25).
What are the key properties of tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid?
tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid has a molecular weight of 365.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-cyclohexyl-1-[4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 70066966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).