(3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid

C15H23NO4 — CID 87444087

IUPAC(3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid
SMILESCC(CO)N(OCc1cccc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C15H23NO4/c1-11(9-17)16(14(18)19)20-10-12-6-5-7-13(8-12)15(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyLKPBEENJGVDIPF-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.78
Rot. Bonds5

About (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid

(3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid (PubChem CID 87444087) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid.

Molecular Properties

Compound Name(3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid
PubChem CID87444087
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid
SMILESCC(CO)N(OCc1cccc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C15H23NO4/c1-11(9-17)16(14(18)19)20-10-12-6-5-7-13(8-12)15(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyLKPBEENJGVDIPF-UHFFFAOYSA-N
XLogP2.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butylphenyl)-2-methylpropan-1-ol
CID 53466403
(3-tert-butylphenyl)methyl carbonochloridate
CID 174300484
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
(3-tert-butylphenyl)methoxymethylphosphonic acid
CID 126494295
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
2-methylpropyl N-[2-(3-tert-butylphenyl)ethyl]carbamate
CID 157372388
3-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpropanoic acid
CID 115112839
benzyl 3-tert-butylbenzoate
CID 59132221
[4-[1-[(3-tert-butylphenyl)methoxy]-2-methylpropan-2-yl]phenyl]methanol
CID 146243336
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
2-[3-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117284756

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid?
The IUPAC name of (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid (CID 87444087) is (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid.
What is the SMILES notation for (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid?
The canonical SMILES for (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid is CC(CO)N(OCc1cccc(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid?
The InChIKey is LKPBEENJGVDIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(9-17)16(14(18)19)20-10-12-6-5-7-13(8-12)15(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,19).
What are the key properties of (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid?
(3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid has a molecular weight of 281.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenyl)methoxy-(1-hydroxypropan-2-yl)carbamic acid is sourced from PubChem (CID 87444087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).