4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid

C9H19N2O4P — CID 14751359

IUPAC4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid
SMILESCP(=O)(O)CCCN1CCNC(C(=O)O)C1
InChIInChI=1S/C9H19N2O4P/c1-16(14,15)6-2-4-11-5-3-10-8(7-11)9(12)13/h8,10H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyKDPPMEGTVJTNIG-UHFFFAOYSA-N
MW250.23 g/mol
LogP-0.36
Rot. Bonds5

About 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid

4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid (PubChem CID 14751359) has the molecular formula C9H19N2O4P and a molecular weight of 250.23 g/mol. Its IUPAC name is 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid
PubChem CID14751359
Molecular FormulaC9H19N2O4P
Molecular Weight250.23 g/mol
Exact Mass250.11
IUPAC Name4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid
SMILESCP(=O)(O)CCCN1CCNC(C(=O)O)C1
InChIInChI=1S/C9H19N2O4P/c1-16(14,15)6-2-4-11-5-3-10-8(7-11)9(12)13/h8,10H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyKDPPMEGTVJTNIG-UHFFFAOYSA-N
XLogP-0.36
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Carboxypiperazin-4-yl)propyl-1-phosphonic acid
CID 1228
Midafotel
CID 6435801
Sdz eaa 494
CID 6437356
(2R)-4-(3-phosphonopropyl)piperazine-2-carboxylic acid
CID 6603754
4-(Phosphonomethyl)piperazine-2-carboxylic acid
CID 17756792
4-(2-Phosphonoethyl)piperazine-2-carboxylic acid
CID 13491860
4-(4-Phosphonobutyl)piperazine-2-carboxylic acid
CID 14751350
4-(3-Phosphonocyclopentyl)piperazine-2-carboxylic acid
CID 44277818
1-Methyl-4-(3-phosphonopropyl)piperazine-2-carboxylic acid
CID 44277419
5-Oxo-4-(3-phosphonopropyl)piperazine-2-carboxylic acid
CID 44277813
6-Oxo-4-(3-phosphonopropyl)piperazine-2-carboxylic acid
CID 44278122
3-(2-Carboxypiperazine-4-yl)propyl-1-phosphate
CID 127822

Frequently Asked Questions

What is the IUPAC name of 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid (CID 14751359) is 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid is CP(=O)(O)CCCN1CCNC(C(=O)O)C1.
What is the InChIKey of 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid?
The InChIKey is KDPPMEGTVJTNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O4P/c1-16(14,15)6-2-4-11-5-3-10-8(7-11)9(12)13/h8,10H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid?
4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[hydroxy(methyl)phosphoryl]propyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 14751359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).