methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate

C14H16N2O5 — CID 19070806

IUPACmethyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate
SMILESCOC(=O)CCCNC(=O)OCc1cccc(N=C=O)c1
InChIInChI=1S/C14H16N2O5/c1-20-13(18)6-3-7-15-14(19)21-9-11-4-2-5-12(8-11)16-10-17/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,19)
InChIKeyGPDLXCSGIDJYQM-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.83
Rot. Bonds7

About methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate

methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate (PubChem CID 19070806) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate
PubChem CID19070806
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate
SMILESCOC(=O)CCCNC(=O)OCc1cccc(N=C=O)c1
InChIInChI=1S/C14H16N2O5/c1-20-13(18)6-3-7-15-14(19)21-9-11-4-2-5-12(8-11)16-10-17/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,19)
InChIKeyGPDLXCSGIDJYQM-UHFFFAOYSA-N
XLogP1.83
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
CID 170462643
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid
CID 54418869
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate
CID 139720777
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate
CID 169471719
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
(3-propan-2-ylphenyl)methyl N-(4-aminobutyl)carbamate
CID 90058854

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate?
The IUPAC name of methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate (CID 19070806) is methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate is COC(=O)CCCNC(=O)OCc1cccc(N=C=O)c1.
What is the InChIKey of methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate?
The InChIKey is GPDLXCSGIDJYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-13(18)6-3-7-15-14(19)21-9-11-4-2-5-12(8-11)16-10-17/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,19).
What are the key properties of methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate?
methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate has a molecular weight of 292.29 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-isocyanatophenyl)methoxycarbonylamino]butanoate is sourced from PubChem (CID 19070806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).