cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid

C18H26BNO4 — CID 147196734

IUPACcis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](CCB(O)O)CCC1CN1Cc2ccccc2C1
InChIInChI=1S/C18H26BNO4/c21-18(22)17-9-13(7-8-19(23)24)5-6-16(17)12-20-10-14-3-1-2-4-15(14)11-20/h1-4,13,16-17,23-24H,5-12H2,(H,21,22)/t13-,16?,17-/m0/s1
InChIKeyCCNGDAPWVKOLMQ-KAKCIXEOSA-N
MW331.22 g/mol
LogP1.98
Rot. Bonds6

About cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid

cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 147196734) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID147196734
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Namecis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](CCB(O)O)CCC1CN1Cc2ccccc2C1
InChIInChI=1S/C18H26BNO4/c21-18(22)17-9-13(7-8-19(23)24)5-6-16(17)12-20-10-14-3-1-2-4-15(14)11-20/h1-4,13,16-17,23-24H,5-12H2,(H,21,22)/t13-,16?,17-/m0/s1
InChIKeyCCNGDAPWVKOLMQ-KAKCIXEOSA-N
XLogP1.98
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 51.98
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
(1S)-5-(2-boronoethyl)-2-[[methyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 148889002
cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 145395433
cis-(1R,5R)-1-amino-5-(2-boronoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 153290456
acetic acid;2-[(1R,3S,4S)-3-amino-4-hydroxycyclohexyl]ethylboronic acid
CID 145395566
cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
CID 94373189
2-[(3-phenylazetidin-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 79688831
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutane-1-carboxylic acid
CID 107853788
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethylcyclohexan-1-ol
CID 62608826
2-(1,3-dihydroisoindole-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 64815389

Frequently Asked Questions

What is the IUPAC name of cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid (CID 147196734) is cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1C[C@H](CCB(O)O)CCC1CN1Cc2ccccc2C1.
What is the InChIKey of cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is CCNGDAPWVKOLMQ-KAKCIXEOSA-N. The full InChI is InChI=1S/C18H26BNO4/c21-18(22)17-9-13(7-8-19(23)24)5-6-16(17)12-20-10-14-3-1-2-4-15(14)11-20/h1-4,13,16-17,23-24H,5-12H2,(H,21,22)/t13-,16?,17-/m0/s1.
What are the key properties of cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid?
cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 331.22 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147196734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).