2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid

C14H21NO4 — CID 15918136

IUPAC2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCC1=C(CC(=O)O)CC=CC1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-9-11-7-5-4-6-10(11)8-12(16)17/h4-5H,6-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyZVPVUDUSJKYHKK-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.63
Rot. Bonds4

About 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid

2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid (PubChem CID 15918136) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid
PubChem CID15918136
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCC1=C(CC(=O)O)CC=CC1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-9-11-7-5-4-6-10(11)8-12(16)17/h4-5H,6-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyZVPVUDUSJKYHKK-UHFFFAOYSA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 7019283
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CID 7168126
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CID 7019281
CID 7019281
CID 93663
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CID 46201502
CID 46201502
CID 2734489
CID 2734489
CID 7168124
CID 7168124
CID 13857311
CID 13857311
CID 13894741
CID 13894741
CID 20564727
CID 20564727
CID 20564863
CID 20564863
CID 54338064
CID 54338064

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid?
The IUPAC name of 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid (CID 15918136) is 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid is CC(C)(C)OC(=O)NCC1=C(CC(=O)O)CC=CC1.
What is the InChIKey of 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid?
The InChIKey is ZVPVUDUSJKYHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-9-11-7-5-4-6-10(11)8-12(16)17/h4-5H,6-9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid?
2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid has a molecular weight of 267.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]acetic acid is sourced from PubChem (CID 15918136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).