ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid

C19H41BN2O5 — CID 164549584

IUPACethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC.CC.CCB(O)O.O=C(NCC1CCCCC1C(=O)O)C1CCCN1
InChIInChI=1S/C13H22N2O3.C2H7BO2.2C2H6/c16-12(11-6-3-7-14-11)15-8-9-4-1-2-5-10(9)13(17)18;1-2-3(4)5;2*1-2/h9-11,14H,1-8H2,(H,15,16)(H,17,18);4-5H,2H2,1H3;2*1-2H3
InChIKeyKWMMTDGHJRBJOA-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.28
Rot. Bonds5

About ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid

ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 164549584) has the molecular formula C19H41BN2O5 and a molecular weight of 388.36 g/mol. Its IUPAC name is ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nameethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID164549584
Molecular FormulaC19H41BN2O5
Molecular Weight388.36 g/mol
Exact Mass388.31
IUPAC Nameethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC.CC.CCB(O)O.O=C(NCC1CCCCC1C(=O)O)C1CCCN1
InChIInChI=1S/C13H22N2O3.C2H7BO2.2C2H6/c16-12(11-6-3-7-14-11)15-8-9-4-1-2-5-10(9)13(17)18;1-2-3(4)5;2*1-2/h9-11,14H,1-8H2,(H,15,16)(H,17,18);4-5H,2H2,1H3;2*1-2H3
InChIKeyKWMMTDGHJRBJOA-UHFFFAOYSA-N
XLogP2.28
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104901218
(2R)-N-[(2-methylcyclopropyl)methyl]pyrrolidine-2-carboxamide
CID 103795243
(2S)-N-[(2-methylcyclohexyl)methyl]piperidine-2-carboxamide
CID 103809808
(2R)-N-[(2-methylcyclopentyl)methyl]piperidine-2-carboxamide
CID 107418450
2-[[(4-ethylpiperidine-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 114429200
2-[[(3-methylpiperidine-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 107068302
[[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid
CID 74765706
N-[(2-hydroxycyclopentyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 111463943
(2S)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrolidine-2-carboxamide
CID 79362349
2-[[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 66477997
(2R)-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen
CID 178045420
N-[(4-ethylcyclohexyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119300473

Frequently Asked Questions

What is the IUPAC name of ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid (CID 164549584) is ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid is CC.CC.CCB(O)O.O=C(NCC1CCCCC1C(=O)O)C1CCCN1.
What is the InChIKey of ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KWMMTDGHJRBJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3.C2H7BO2.2C2H6/c16-12(11-6-3-7-14-11)15-8-9-4-1-2-5-10(9)13(17)18;1-2-3(4)5;2*1-2/h9-11,14H,1-8H2,(H,15,16)(H,17,18);4-5H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 388.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylboronic acid;2-[(pyrrolidine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164549584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).