[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate

C17H29NO4 — CID 25137291

IUPAC[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate
SMILESC=CC[C@@H]([C@H](CC)OC(C)=O)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-8-11-14(15(10-3)21-13(4)19)18(12-9-2)16(20)22-17(5,6)7/h8-9,14-15H,1-2,10-12H2,3-7H3/t14-,15-/m0/s1
InChIKeyBKLLTTVMQIYTGW-GJZGRUSLSA-N
MW311.42 g/mol
LogP3.70
Rot. Bonds8

About [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate

[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate (PubChem CID 25137291) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate
PubChem CID25137291
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate
SMILESC=CC[C@@H]([C@H](CC)OC(C)=O)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-8-11-14(15(10-3)21-13(4)19)18(12-9-2)16(20)22-17(5,6)7/h8-9,14-15H,1-2,10-12H2,3-7H3/t14-,15-/m0/s1
InChIKeyBKLLTTVMQIYTGW-GJZGRUSLSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate with MolForge

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Related Compounds

tert-butyl N-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]-N-prop-2-enylcarbamate
CID 102077689
tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134859693
Tert-butyl(4r,5s)-4-[1-(acetyloxy)prop-2-en-1-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 58297744
Ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 139360066
hex-5-en-2-yl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 146589861
tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate
CID 11065951
tert-butyl (7Z,10Z)-15-oxo-5-propyl-1-oxa-4-azacyclopentadeca-7,10-diene-4-carboxylate
CID 11089840
tert-butyl (4R,5R)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11807653
tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 15427959
(4S,5S)-5-ethyl-3-(2-methylprop-2-enyl)-4-prop-2-enyl-1,3-oxazolidin-2-one
CID 45094926
tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate
CID 71512781

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate (CID 25137291) is [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate is C=CC[C@@H]([C@H](CC)OC(C)=O)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate?
The InChIKey is BKLLTTVMQIYTGW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H29NO4/c1-8-11-14(15(10-3)21-13(4)19)18(12-9-2)16(20)22-17(5,6)7/h8-9,14-15H,1-2,10-12H2,3-7H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate?
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate has a molecular weight of 311.42 g/mol, XLogP of 3.70, 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]hept-6-en-3-yl] acetate is sourced from PubChem (CID 25137291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).