[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate

C14H23NO4 — CID 164511129

IUPAC[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-9-12(18-10(3)16)11(8-2)15-13(17)19-14(4,5)6/h7-8,11-12H,1-2,9H2,3-6H3,(H,15,17)/t11-,12-/m0/s1
InChIKeyFMRKQQUMMUWCLW-RYUDHWBXSA-N
MW269.34 g/mol
LogP2.57
Rot. Bonds6

About [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate

[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate (PubChem CID 164511129) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate
PubChem CID164511129
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-9-12(18-10(3)16)11(8-2)15-13(17)19-14(4,5)6/h7-8,11-12H,1-2,9H2,3-6H3,(H,15,17)/t11-,12-/m0/s1
InChIKeyFMRKQQUMMUWCLW-RYUDHWBXSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate 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

Methyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 53414778
Ethyl 2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
CID 11311085
tert-butyl N-[(2S)-3-hydroxyhex-5-en-2-yl]carbamate
CID 131165381
tert-butyl N-(4-hydroxyhex-1-en-3-yl)carbamate
CID 129987168
1-Hexen-4-ol, 5-[(tert-butyloxycarbonyl)amino]-
CID 541657
(2R)-2-(tert-Butyloxycarbonylamino)-4-pentenoic acid ethyl ester
CID 10399528
tert-butyl N-[(3R,4R)-4-(2-methylprop-2-enoxy)pent-1-en-3-yl]carbamate
CID 11608554
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 12146516
Tert-butyl 1-acetoxybut-3-en-2-ylcarbamate
CID 13517909
1-[(2-Methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl acetate
CID 14887476
[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate
CID 58743384
(S)-2-tert-Butoxycarbonylamino-pent-4-enoic acid ethyl ester
CID 59280253

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate (CID 164511129) is [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate is C=CC[C@H](OC(C)=O)[C@H](C=C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate?
The InChIKey is FMRKQQUMMUWCLW-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23NO4/c1-7-9-12(18-10(3)16)11(8-2)15-13(17)19-14(4,5)6/h7-8,11-12H,1-2,9H2,3-6H3,(H,15,17)/t11-,12-/m0/s1.
What are the key properties of [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate?
[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate has a molecular weight of 269.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-1,6-dien-4-yl] acetate is sourced from PubChem (CID 164511129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).