[(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane

C16H22ClNO2 — CID 144534242

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane
SMILESC=C(C)C(=C)NC(=O)O[C@H](C)c1ccccc1Cl.CC
InChIInChI=1S/C14H16ClNO2.C2H6/c1-9(2)10(3)16-14(17)18-11(4)12-7-5-6-8-13(12)15;1-2/h5-8,11H,1,3H2,2,4H3,(H,16,17);1-2H3/t11-;/m1./s1
InChIKeyAPTHXQGGDZJXHZ-RFVHGSKJSA-N
MW295.81 g/mol
LogP5.24
Rot. Bonds4

About [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane

[(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane (PubChem CID 144534242) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane
PubChem CID144534242
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane
SMILESC=C(C)C(=C)NC(=O)O[C@H](C)c1ccccc1Cl.CC
InChIInChI=1S/C14H16ClNO2.C2H6/c1-9(2)10(3)16-14(17)18-11(4)12-7-5-6-8-13(12)15;1-2/h5-8,11H,1,3H2,2,4H3,(H,16,17);1-2H3/t11-;/m1./s1
InChIKeyAPTHXQGGDZJXHZ-RFVHGSKJSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
1-(2-chlorophenyl)ethyl N-(2-amino-4-sulfanylidenepentan-3-yl)carbamate
CID 123527073
[(1R)-1-(2-chlorophenyl)ethyl] N-[(E)-1-(4-bromophenyl)-3-imino-1-methoxybut-1-en-2-yl]carbamate
CID 89411992
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028
[(1R)-1-(2-chlorophenyl)ethyl] 3,5-diacetamidobenzoate
CID 31395856
1-[4-[4-[(E)-3-amino-2-[1-(2-chlorophenyl)ethoxycarbonylamino]but-2-enoyl]-1-bicyclo[2.2.2]octanyl]phenyl]cyclopropane-1-carboxylic acid
CID 89447679
[(1S)-1-(2-chlorophenyl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570838
1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate
CID 141415907
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
CID 153378753
[(1R)-1-(2-chlorophenyl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209531
[2-carbamoyloxy-1-(2-chlorophenyl)propyl]carbamic acid
CID 175407136
[1-(2-chlorophenyl)-2-hydroxypropyl] N-propan-2-ylcarbamate
CID 56596269

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane (CID 144534242) is [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane is C=C(C)C(=C)NC(=O)O[C@H](C)c1ccccc1Cl.CC.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane?
The InChIKey is APTHXQGGDZJXHZ-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H16ClNO2.C2H6/c1-9(2)10(3)16-14(17)18-11(4)12-7-5-6-8-13(12)15;1-2/h5-8,11H,1,3H2,2,4H3,(H,16,17);1-2H3/t11-;/m1./s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane?
[(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane has a molecular weight of 295.81 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-(3-methylbuta-1,3-dien-2-yl)carbamate;ethane is sourced from PubChem (CID 144534242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).