(3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid

C14H17NO2 — CID 87064369

IUPAC(3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid
SMILESC#CCc1c(NC(=O)O)cccc1C(C)(C)C
InChIInChI=1S/C14H17NO2/c1-5-7-10-11(14(2,3)4)8-6-9-12(10)15-13(16)17/h1,6,8-9,15H,7H2,2-4H3,(H,16,17)
InChIKeyUUCLEPWOZYNBHD-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.25
Rot. Bonds2

About (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid

(3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid (PubChem CID 87064369) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid.

Molecular Properties

Compound Name(3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid
PubChem CID87064369
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid
SMILESC#CCc1c(NC(=O)O)cccc1C(C)(C)C
InChIInChI=1S/C14H17NO2/c1-5-7-10-11(14(2,3)4)8-6-9-12(10)15-13(16)17/h1,6,8-9,15H,7H2,2-4H3,(H,16,17)
InChIKeyUUCLEPWOZYNBHD-UHFFFAOYSA-N
XLogP3.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butylphenyl)-2-(prop-2-ynylamino)acetamide
CID 78912848
N-(2-tert-butylphenyl)-2-(2,6-dichlorophenyl)acetamide
CID 7920165
(3-amino-2-tert-butylphenyl)carbamic acid
CID 151705129
N-(2-tert-butylphenyl)-2-(3-chloro-2-methylanilino)acetamide
CID 109008221
N-(2-prop-2-ynylphenyl)acetamide
CID 57178754
bis(2,6-ditert-butylphenyl)methanone
CID 154326644
N-(2-tert-butylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108954677
N-(2-tert-butylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515358
3-(2-tert-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821778
3-(2-tert-butylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644544
(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid
CID 167069494
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid?
The IUPAC name of (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid (CID 87064369) is (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid.
What is the SMILES notation for (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid?
The canonical SMILES for (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid is C#CCc1c(NC(=O)O)cccc1C(C)(C)C.
What is the InChIKey of (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid?
The InChIKey is UUCLEPWOZYNBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-5-7-10-11(14(2,3)4)8-6-9-12(10)15-13(16)17/h1,6,8-9,15H,7H2,2-4H3,(H,16,17).
What are the key properties of (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid?
(3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid has a molecular weight of 231.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2-prop-2-ynylphenyl)carbamic acid is sourced from PubChem (CID 87064369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).