4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid

C11H21NO4 — CID 82849273

IUPAC4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCC(O)CO)CC1
InChIInChI=1S/C11H21NO4/c13-7-10(14)6-12-5-8-1-3-9(4-2-8)11(15)16/h8-10,12-14H,1-7H2,(H,15,16)
InChIKeyKXCKPVFZNONVTF-UHFFFAOYSA-N
MW231.29 g/mol
LogP-0.18
Rot. Bonds6

About 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid

4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 82849273) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID82849273
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCC(O)CO)CC1
InChIInChI=1S/C11H21NO4/c13-7-10(14)6-12-5-8-1-3-9(4-2-8)11(15)16/h8-10,12-14H,1-7H2,(H,15,16)
InChIKeyKXCKPVFZNONVTF-UHFFFAOYSA-N
XLogP-0.18
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107263614
3-(cycloheptylmethylamino)propane-1,2-diol
CID 66176972
4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532230
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
CID 61150575
4-[(2-bromoprop-2-enylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532642
4-(cyclohexylmethylamino)-3-hydroxybutanoic acid
CID 103237864
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532227
3-[(2-methylcyclohexyl)methylamino]propane-1,2-diol
CID 76912799
3-[(3-hydroxycyclohexyl)methylamino]propane-1,2-diol
CID 106132055
4-[[(2-methylpropan-2-yl)oxymethylamino]methyl]cyclohexane-1-carboxylic acid
CID 151528355

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid (CID 82849273) is 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCC(O)CO)CC1.
What is the InChIKey of 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KXCKPVFZNONVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c13-7-10(14)6-12-5-8-1-3-9(4-2-8)11(15)16/h8-10,12-14H,1-7H2,(H,15,16).
What are the key properties of 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxypropylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82849273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).