methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate

C16H21NO4 — CID 167312497

IUPACmethyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESCOC(=O)C=CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-20-15(18)11-7-2-3-8-12-17-16(19)21-13-14-9-5-4-6-10-14/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,17,19)
InChIKeyYXIWHCCCQFKGHK-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.81
Rot. Bonds8

About methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate

methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate (PubChem CID 167312497) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
PubChem CID167312497
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESCOC(=O)C=CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-20-15(18)11-7-2-3-8-12-17-16(19)21-13-14-9-5-4-6-10-14/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,17,19)
InChIKeyYXIWHCCCQFKGHK-UHFFFAOYSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-(8-bromooctyl)carbamate
CID 86200547
ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate
CID 167464478
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate
CID 57413999

Frequently Asked Questions

What is the IUPAC name of methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate?
The IUPAC name of methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate (CID 167312497) is methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate.
What is the SMILES notation for methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate?
The canonical SMILES for methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate is COC(=O)C=CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate?
The InChIKey is YXIWHCCCQFKGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-15(18)11-7-2-3-8-12-17-16(19)21-13-14-9-5-4-6-10-14/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,17,19).
What are the key properties of methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate?
methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate is sourced from PubChem (CID 167312497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).