[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate

C15H21NO4 — CID 121415285

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
SMILESCC(C)(C)OC(=O)NOC(=O)CCCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)19-14(18)16-20-13(17)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,18)
InChIKeyOPKPQAFYGLBPGV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.99
Rot. Bonds4

About [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate

[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate (PubChem CID 121415285) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
PubChem CID121415285
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
SMILESCC(C)(C)OC(=O)NOC(=O)CCCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)19-14(18)16-20-13(17)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,18)
InChIKeyOPKPQAFYGLBPGV-UHFFFAOYSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-phenylpentoxy)carbamate
CID 11536449
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl 3-phenylpropyl carbonate
CID 24789021
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
benzyl 4-phenylbutanoate
CID 11961623
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate (CID 121415285) is [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate is CC(C)(C)OC(=O)NOC(=O)CCCc1ccccc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate?
The InChIKey is OPKPQAFYGLBPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)19-14(18)16-20-13(17)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,18).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate?
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate has a molecular weight of 279.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate is sourced from PubChem (CID 121415285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).