2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid

C12H15NO3 — CID 107112271

IUPAC2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC1CC(O)C1
InChIInChI=1S/C12H15NO3/c1-7-3-2-4-10(12(15)16)11(7)13-8-5-9(14)6-8/h2-4,8-9,13-14H,5-6H2,1H3,(H,15,16)
InChIKeyBECCQDLXGGKWOY-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.63
Rot. Bonds3

About 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid

2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid (PubChem CID 107112271) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
PubChem CID107112271
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC1CC(O)C1
InChIInChI=1S/C12H15NO3/c1-7-3-2-4-10(12(15)16)11(7)13-8-5-9(14)6-8/h2-4,8-9,13-14H,5-6H2,1H3,(H,15,16)
InChIKeyBECCQDLXGGKWOY-UHFFFAOYSA-N
XLogP1.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
2-(cyclohex-3-en-1-ylamino)-3-methylbenzoic acid
CID 107112265
3-methyl-2-[(4-methylsulfanylcyclohexyl)amino]benzoic acid
CID 114124313
3-methyl-2-(oxan-3-ylamino)benzoic acid
CID 107112191
3-(2-amino-6-methylanilino)cyclobutan-1-ol
CID 115550663
2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
CID 106137569
2-[[2-(hydroxymethyl)cyclopentyl]amino]-3-methylbenzoic acid
CID 114179226
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 62941573
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
3-methyl-2-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61184202
3-methyl-2-(piperidin-1-ylamino)benzoic acid
CID 107112359

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid (CID 107112271) is 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC1CC(O)C1.
What is the InChIKey of 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid?
The InChIKey is BECCQDLXGGKWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7-3-2-4-10(12(15)16)11(7)13-8-5-9(14)6-8/h2-4,8-9,13-14H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid?
2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 107112271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).