(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C14H28BNO4 — CID 148889002

IUPAC(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(C)CC1CCC(CCB(O)O)C[C@@H]1C(=O)O
InChIInChI=1S/C14H28BNO4/c1-10(2)16(3)9-12-5-4-11(6-7-15(19)20)8-13(12)14(17)18/h10-13,19-20H,4-9H2,1-3H3,(H,17,18)/t11?,12?,13-/m0/s1
InChIKeyPENSERYMMNADAP-BPCQOVAHSA-N
MW285.19 g/mol
LogP1.31
Rot. Bonds7

About (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 148889002) has the molecular formula C14H28BNO4 and a molecular weight of 285.19 g/mol. Its IUPAC name is (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID148889002
Molecular FormulaC14H28BNO4
Molecular Weight285.19 g/mol
Exact Mass285.21
IUPAC Name(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(C)CC1CCC(CCB(O)O)C[C@@H]1C(=O)O
InChIInChI=1S/C14H28BNO4/c1-10(2)16(3)9-12-5-4-11(6-7-15(19)20)8-13(12)14(17)18/h10-13,19-20H,4-9H2,1-3H3,(H,17,18)/t11?,12?,13-/m0/s1
InChIKeyPENSERYMMNADAP-BPCQOVAHSA-N
XLogP1.31
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 148782911
cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 145395433
cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 147196734
acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid
CID 145395566
(1S,2R,5R)-2-[amino(7-azabicyclo[2.2.1]hept-1-en-7-yl)methyl]-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
CID 163585054
N-methyl-2-[[methyl(propan-2-yl)amino]methyl]-4-propylcyclohexan-1-amine
CID 55093934
2-(2-methylpropyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020731
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
2-[[methyl(propan-2-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-ol
CID 62708502
(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid
CID 145395392
3-[cyclopropylmethyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784008
2-[(3R)-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554917

Frequently Asked Questions

What is the IUPAC name of (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 148889002) is (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)N(C)CC1CCC(CCB(O)O)C[C@@H]1C(=O)O.
What is the InChIKey of (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PENSERYMMNADAP-BPCQOVAHSA-N. The full InChI is InChI=1S/C14H28BNO4/c1-10(2)16(3)9-12-5-4-11(6-7-15(19)20)8-13(12)14(17)18/h10-13,19-20H,4-9H2,1-3H3,(H,17,18)/t11?,12?,13-/m0/s1.
What are the key properties of (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 285.19 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 148889002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).