[(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate

C14H19ClN2O2 — CID 142907098

IUPAC[(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate
SMILESC=C(C)/C=C(\C=C/C)CNC(=O)O[C@H](CCl)CC#N
InChIInChI=1S/C14H19ClN2O2/c1-4-5-12(8-11(2)3)10-17-14(18)19-13(9-15)6-7-16/h4-5,8,13H,2,6,9-10H2,1,3H3,(H,17,18)/b5-4-,12-8+/t13-/m0/s1
InChIKeyIDNCRSFELSDFMG-XDZJLLIJSA-N
MW282.77 g/mol
LogP3.31
Rot. Bonds7

About [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate

[(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate (PubChem CID 142907098) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate
PubChem CID142907098
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name[(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate
SMILESC=C(C)/C=C(\C=C/C)CNC(=O)O[C@H](CCl)CC#N
InChIInChI=1S/C14H19ClN2O2/c1-4-5-12(8-11(2)3)10-17-14(18)19-13(9-15)6-7-16/h4-5,8,13H,2,6,9-10H2,1,3H3,(H,17,18)/b5-4-,12-8+/t13-/m0/s1
InChIKeyIDNCRSFELSDFMG-XDZJLLIJSA-N
XLogP3.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate
CID 101129195
[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
CID 141382570
2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile
CID 143338895
methyl 3-acetyloxy-4-cyanobutanoate
CID 23256161
N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]acetamide
CID 170190976
1-cyanobutan-2-yl prop-2-enoate
CID 57224639
[(2R)-1-amino-3-cyanopropan-2-yl] acetate
CID 130737264
6-ethyl-2-methyl-4-methylidenenona-1,5,7-triene
CID 123708216
(3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate
CID 88645522
1-cyanopropan-2-yl 2-chloroacetate
CID 14815419
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile
CID 158298430

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate?
The IUPAC name of [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate (CID 142907098) is [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate.
What is the SMILES notation for [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate?
The canonical SMILES for [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate is C=C(C)/C=C(\C=C/C)CNC(=O)O[C@H](CCl)CC#N.
What is the InChIKey of [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate?
The InChIKey is IDNCRSFELSDFMG-XDZJLLIJSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-4-5-12(8-11(2)3)10-17-14(18)19-13(9-15)6-7-16/h4-5,8,13H,2,6,9-10H2,1,3H3,(H,17,18)/b5-4-,12-8+/t13-/m0/s1.
What are the key properties of [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate?
[(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate has a molecular weight of 282.77 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate is sourced from PubChem (CID 142907098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).