methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate

C10H19NO2 — CID 89024168

IUPACmethyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate
SMILESC=C(C)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C10H19NO2/c1-7(2)8(10(3,4)5)11-9(12)13-6/h8H,1H2,2-6H3,(H,11,12)/t8-/m1/s1
InChIKeyPIZGABDFBJEFGD-MRVPVSSYSA-N
MW185.27 g/mol
LogP2.33
Rot. Bonds2

About methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate

methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate (PubChem CID 89024168) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate
PubChem CID89024168
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate
SMILESC=C(C)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C10H19NO2/c1-7(2)8(10(3,4)5)11-9(12)13-6/h8H,1H2,2-6H3,(H,11,12)/t8-/m1/s1
InChIKeyPIZGABDFBJEFGD-MRVPVSSYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate (CID 89024168) is methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate is C=C(C)[C@@H](NC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate?
The InChIKey is PIZGABDFBJEFGD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-7(2)8(10(3,4)5)11-9(12)13-6/h8H,1H2,2-6H3,(H,11,12)/t8-/m1/s1.
What are the key properties of methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate?
methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate has a molecular weight of 185.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-2,4,4-trimethylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 89024168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).