[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate

C14H17NO4 — CID 11076288

IUPAC[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
SMILESC=C[C@@H](COC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-13(10-18-11(2)16)15-14(17)19-9-12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3,(H,15,17)/t13-/m0/s1
InChIKeyBKPCBPHRZVADCA-ZDUSSCGKSA-N
MW263.29 g/mol
LogP2.03
Rot. Bonds6

About [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate

[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate (PubChem CID 11076288) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate.

Molecular Properties

Compound Name[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
PubChem CID11076288
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
SMILESC=C[C@@H](COC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-13(10-18-11(2)16)15-14(17)19-9-12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3,(H,15,17)/t13-/m0/s1
InChIKeyBKPCBPHRZVADCA-ZDUSSCGKSA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 90135730
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
CID 175200641
benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
CID 101429851
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate
CID 167414443
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate?
The IUPAC name of [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate (CID 11076288) is [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate.
What is the SMILES notation for [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate?
The canonical SMILES for [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate is C=C[C@@H](COC(C)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate?
The InChIKey is BKPCBPHRZVADCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-13(10-18-11(2)16)15-14(17)19-9-12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3,(H,15,17)/t13-/m0/s1.
What are the key properties of [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate?
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate has a molecular weight of 263.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate is sourced from PubChem (CID 11076288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).