sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate

C13H17N2NaO2 — CID 57448397

IUPACsodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate
SMILESNC(=O)C1CCN(Cc2ccc([O-])cc2)CC1.[Na+]
InChIInChI=1S/C13H18N2O2.Na/c14-13(17)11-5-7-15(8-6-11)9-10-1-3-12(16)4-2-10;/h1-4,11,16H,5-9H2,(H2,14,17);/q;+1/p-1
InChIKeyVLBBVUAFCYCSNT-UHFFFAOYSA-M
MW256.28 g/mol
LogP-2.54
Rot. Bonds3

About sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate

sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate (PubChem CID 57448397) has the molecular formula C13H17N2NaO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate.

Molecular Properties

Compound Namesodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate
PubChem CID57448397
Molecular FormulaC13H17N2NaO2
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Namesodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate
SMILESNC(=O)C1CCN(Cc2ccc([O-])cc2)CC1.[Na+]
InChIInChI=1S/C13H18N2O2.Na/c14-13(17)11-5-7-15(8-6-11)9-10-1-3-12(16)4-2-10;/h1-4,11,16H,5-9H2,(H2,14,17);/q;+1/p-1
InChIKeyVLBBVUAFCYCSNT-UHFFFAOYSA-M
XLogP-2.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-aminophenyl)methyl]piperidine-4-carboxamide
CID 16788434
1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 783332
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
1-[(3-amino-4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43169014
1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
CID 154871087
1-[[4-(4-methoxyphenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 75504045
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]piperidine-4-carboxamide
CID 102662708
1-[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 175941734
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate?
The IUPAC name of sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate (CID 57448397) is sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate.
What is the SMILES notation for sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate?
The canonical SMILES for sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate is NC(=O)C1CCN(Cc2ccc([O-])cc2)CC1.[Na+].
What is the InChIKey of sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate?
The InChIKey is VLBBVUAFCYCSNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N2O2.Na/c14-13(17)11-5-7-15(8-6-11)9-10-1-3-12(16)4-2-10;/h1-4,11,16H,5-9H2,(H2,14,17);/q;+1/p-1.
What are the key properties of sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate?
sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate has a molecular weight of 256.28 g/mol, XLogP of -2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate is sourced from PubChem (CID 57448397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).