[(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide

C16H24BClN2O4 — CID 161052174

IUPAC[(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide
SMILESN[C@@H](CCCCB(O)O)[C@H]1CCN(c2ccc(Cl)cc2)C1.O=C=O
InChIInChI=1S/C15H24BClN2O2.CO2/c17-13-4-6-14(7-5-13)19-10-8-12(11-19)15(18)3-1-2-9-16(20)21;2-1-3/h4-7,12,15,20-21H,1-3,8-11,18H2;/t12-,15-;/m0./s1
InChIKeyUCGYMHTXARUYBX-NXCSSKFKSA-N
MW354.64 g/mol
LogP1.55
Rot. Bonds7

About [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide

[(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide (PubChem CID 161052174) has the molecular formula C16H24BClN2O4 and a molecular weight of 354.64 g/mol. Its IUPAC name is [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide.

Molecular Properties

Compound Name[(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide
PubChem CID161052174
Molecular FormulaC16H24BClN2O4
Molecular Weight354.64 g/mol
Exact Mass354.15
IUPAC Name[(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide
SMILESN[C@@H](CCCCB(O)O)[C@H]1CCN(c2ccc(Cl)cc2)C1.O=C=O
InChIInChI=1S/C15H24BClN2O2.CO2/c17-13-4-6-14(7-5-13)19-10-8-12(11-19)15(18)3-1-2-9-16(20)21;2-1-3/h4-7,12,15,20-21H,1-3,8-11,18H2;/t12-,15-;/m0./s1
InChIKeyUCGYMHTXARUYBX-NXCSSKFKSA-N
XLogP1.55
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.64
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-1-amine
CID 83981414
[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide
CID 162223966
2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 66833149
(2S)-2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 66832881
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 142749397
2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
CID 142749278
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-2-amine
CID 83981425
1-(1-phenylpyrrolidin-3-yl)propan-1-amine
CID 83981120
2-amino-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetic acid
CID 83981558
3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 83981421
(3S)-1-(4-chlorophenyl)-3-fluoropyrrolidine
CID 166093392
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]ethanol
CID 83981447

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide?
The IUPAC name of [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide (CID 161052174) is [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide.
What is the SMILES notation for [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide?
The canonical SMILES for [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide is N[C@@H](CCCCB(O)O)[C@H]1CCN(c2ccc(Cl)cc2)C1.O=C=O.
What is the InChIKey of [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide?
The InChIKey is UCGYMHTXARUYBX-NXCSSKFKSA-N. The full InChI is InChI=1S/C15H24BClN2O2.CO2/c17-13-4-6-14(7-5-13)19-10-8-12(11-19)15(18)3-1-2-9-16(20)21;2-1-3/h4-7,12,15,20-21H,1-3,8-11,18H2;/t12-,15-;/m0./s1.
What are the key properties of [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide?
[(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide has a molecular weight of 354.64 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide is sourced from PubChem (CID 161052174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).