(4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate

C14H21IN2O3 — CID 166392860

IUPAC(4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate
SMILESC=CCC(C)(C)CCNC(=O)OCc1noc(C)c1I
InChIInChI=1S/C14H21IN2O3/c1-5-6-14(3,4)7-8-16-13(18)19-9-11-12(15)10(2)20-17-11/h5H,1,6-9H2,2-4H3,(H,16,18)
InChIKeySOYMJLJAMHTTTJ-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.81
Rot. Bonds7

About (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate

(4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate (PubChem CID 166392860) has the molecular formula C14H21IN2O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate.

Molecular Properties

Compound Name(4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate
PubChem CID166392860
Molecular FormulaC14H21IN2O3
Molecular Weight392.24 g/mol
Exact Mass392.06
IUPAC Name(4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate
SMILESC=CCC(C)(C)CCNC(=O)OCc1noc(C)c1I
InChIInChI=1S/C14H21IN2O3/c1-5-6-14(3,4)7-8-16-13(18)19-9-11-12(15)10(2)20-17-11/h5H,1,6-9H2,2-4H3,(H,16,18)
InChIKeySOYMJLJAMHTTTJ-UHFFFAOYSA-N
XLogP3.81
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2,2-dimethylpent-4-enyl)carbamate
CID 10559434
tert-butyl N-(5-hydroxy-3,3-dimethylpentyl)carbamate
CID 86028262
N-(2-iodopropan-2-yl)-3,3-dimethylhex-5-en-1-amine
CID 171560888
ethyl N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]carbamate
CID 110646305
1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 109397206
tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate
CID 166705207
prop-2-enyl N-(3-trimethoxysilylpropyl)carbamate
CID 18672768
benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid
CID 175444321
2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid
CID 19736905
2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 11078068
3,3-dimethylhex-5-enyl furan-2-carboxylate
CID 134970089
methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10658806

Frequently Asked Questions

What is the IUPAC name of (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate?
The IUPAC name of (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate (CID 166392860) is (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate.
What is the SMILES notation for (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate?
The canonical SMILES for (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate is C=CCC(C)(C)CCNC(=O)OCc1noc(C)c1I.
What is the InChIKey of (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate?
The InChIKey is SOYMJLJAMHTTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O3/c1-5-6-14(3,4)7-8-16-13(18)19-9-11-12(15)10(2)20-17-11/h5H,1,6-9H2,2-4H3,(H,16,18).
What are the key properties of (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate?
(4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate has a molecular weight of 392.24 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-5-methyl-1,2-oxazol-3-yl)methyl N-(3,3-dimethylhex-5-enyl)carbamate is sourced from PubChem (CID 166392860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).