[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate

C18H27NO4 — CID 25110944

IUPAC[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](C=C)[C@H](C=C)OC(=O)C(=C)C
InChIInChI=1S/C18H27NO4/c1-9-12-19(17(21)23-18(6,7)8)14(10-2)15(11-3)22-16(20)13(4)5/h9-11,14-15H,1-4,12H2,5-8H3/t14-,15-/m0/s1
InChIKeyBMZJVNMSANFBTO-GJZGRUSLSA-N
MW321.42 g/mol
LogP3.64
Rot. Bonds8

About [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate

[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate (PubChem CID 25110944) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate
PubChem CID25110944
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](C=C)[C@H](C=C)OC(=O)C(=C)C
InChIInChI=1S/C18H27NO4/c1-9-12-19(17(21)23-18(6,7)8)14(10-2)15(11-3)22-16(20)13(4)5/h9-11,14-15H,1-4,12H2,5-8H3/t14-,15-/m0/s1
InChIKeyBMZJVNMSANFBTO-GJZGRUSLSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
CID 156518979
1-[bis(prop-2-enyl)amino]prop-2-enyl 2-methylprop-2-enoate
CID 87118360
tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
CID 102278228
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]prop-2-enoate
CID 10728810
tert-butyl N-hex-1-en-3-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 14143447
tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate
CID 11356552
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
tert-butyl N-butyl-N-hex-5-en-2-ylcarbamate
CID 10355020

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate (CID 25110944) is [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate is C=CCN(C(=O)OC(C)(C)C)[C@@H](C=C)[C@H](C=C)OC(=O)C(=C)C.
What is the InChIKey of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate?
The InChIKey is BMZJVNMSANFBTO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27NO4/c1-9-12-19(17(21)23-18(6,7)8)14(10-2)15(11-3)22-16(20)13(4)5/h9-11,14-15H,1-4,12H2,5-8H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate?
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 25110944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).