N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid

C24H54B2N2O6P2 — CID 158965946

IUPACN-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid
SMILESCCCCP(=O)(OCC)[C@@H]1CC[C@H](NB(C)O)C1.CCCCP(=O)(OCC)[C@H]1CC[C@@H](NB(C)O)C1
InChIInChI=1S/2C12H27BNO3P/c2*1-4-6-9-18(16,17-5-2)12-8-7-11(10-12)14-13(3)15/h2*11-12,14-15H,4-10H2,1-3H3/t2*11-,12+,18?/m10/s1
InChIKeyJNEXMQWEGCJMRE-WJSXHPQJSA-N
MW550.28 g/mol
LogP5.44
Rot. Bonds16

About N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid

N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid (PubChem CID 158965946) has the molecular formula C24H54B2N2O6P2 and a molecular weight of 550.28 g/mol. Its IUPAC name is N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid
PubChem CID158965946
Molecular FormulaC24H54B2N2O6P2
Molecular Weight550.28 g/mol
Exact Mass550.36
IUPAC NameN-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid
SMILESCCCCP(=O)(OCC)[C@@H]1CC[C@H](NB(C)O)C1.CCCCP(=O)(OCC)[C@H]1CC[C@@H](NB(C)O)C1
InChIInChI=1S/2C12H27BNO3P/c2*1-4-6-9-18(16,17-5-2)12-8-7-11(10-12)14-13(3)15/h2*11-12,14-15H,4-10H2,1-3H3/t2*11-,12+,18?/m10/s1
InChIKeyJNEXMQWEGCJMRE-WJSXHPQJSA-N
XLogP5.44
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.28
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]carbamate
CID 11551713
3-[cyclopentyl(ethoxy)phosphoryl]propan-1-ol
CID 122209368
butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]phosphinate
CID 22281228
cis-(1S,3R)-3-[[hydroxy(methyl)boranyl]amino]cyclopentane-1-carboxylic acid
CID 58845534
[butyl(methoxy)phosphoryl]cyclopentane
CID 174817871
[(1S,3S)-3-aminocyclopentyl]-butylphosphinic acid
CID 25194925
1-dibutylphosphoryl-3-ethylcyclohexane
CID 21320578
2-diethoxyphosphoryl-N-[(1S,3R)-3-[(2-diethoxyphosphorylacetyl)amino]cyclopentyl]acetamide
CID 71511611
[ethoxy(ethyl)phosphoryl]cyclohexane
CID 66729675
N-diethoxyphosphorylcyclopentanamine
CID 14195307
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid?
The IUPAC name of N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid (CID 158965946) is N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid.
What is the SMILES notation for N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid?
The canonical SMILES for N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid is CCCCP(=O)(OCC)[C@@H]1CC[C@H](NB(C)O)C1.CCCCP(=O)(OCC)[C@H]1CC[C@@H](NB(C)O)C1.
What is the InChIKey of N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid?
The InChIKey is JNEXMQWEGCJMRE-WJSXHPQJSA-N. The full InChI is InChI=1S/2C12H27BNO3P/c2*1-4-6-9-18(16,17-5-2)12-8-7-11(10-12)14-13(3)15/h2*11-12,14-15H,4-10H2,1-3H3/t2*11-,12+,18?/m10/s1.
What are the key properties of N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid?
N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid has a molecular weight of 550.28 g/mol, XLogP of 5.44, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid;N-[(1R,3S)-3-[butyl(ethoxy)phosphoryl]cyclopentyl]-methylboronamidic acid is sourced from PubChem (CID 158965946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).