2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid

C16H23NO2 — CID 54894831

IUPAC2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
SMILESCC(C)(C)c1ccc(C(NCC2CC2)C(=O)O)cc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)13-8-6-12(7-9-13)14(15(18)19)17-10-11-4-5-11/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyDQLRFDPWPGZKLC-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.11
Rot. Bonds5

About 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid

2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid (PubChem CID 54894831) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
PubChem CID54894831
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
SMILESCC(C)(C)c1ccc(C(NCC2CC2)C(=O)O)cc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)13-8-6-12(7-9-13)14(15(18)19)17-10-11-4-5-11/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyDQLRFDPWPGZKLC-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopropylmethylamino)-2-(4-fluorophenyl)acetic acid
CID 61002227
2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
CID 19363178
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
CID 122038525
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)acetic acid
CID 54894927
(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
CID 120511851
2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 54894829
2-(cyclopropylmethylamino)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 61001340
2-(cyclopropylmethylamino)-2-thiophen-3-ylacetic acid
CID 61002802
ethyl 2-(cyclopropylmethylamino)-2-(4-hydroxyphenyl)acetate
CID 54894410
ethyl 2-(cyclopropylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 61001864
ethyl 2-(4-tert-butylphenyl)-2-(cyclopropylamino)acetate
CID 60796035
tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate
CID 174531024

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid (CID 54894831) is 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid is CC(C)(C)c1ccc(C(NCC2CC2)C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid?
The InChIKey is DQLRFDPWPGZKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)13-8-6-12(7-9-13)14(15(18)19)17-10-11-4-5-11/h6-9,11,14,17H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid?
2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid has a molecular weight of 261.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid is sourced from PubChem (CID 54894831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).