N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide

C12H21N4O5P — CID 86641300

IUPACN-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide
SMILESCCOP(=O)(OCC)C1=C[C@@H](O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C12H21N4O5P/c1-4-20-22(19,21-5-2)9-6-10(15-16-13)12(11(18)7-9)14-8(3)17/h7,10-12,18H,4-6H2,1-3H3,(H,14,17)/t10-,11+,12+/m0/s1
InChIKeyDONQZWVLWJGRIQ-QJPTWQEYSA-N
MW332.30 g/mol
LogP2.08
Rot. Bonds7

About N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide

N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide (PubChem CID 86641300) has the molecular formula C12H21N4O5P and a molecular weight of 332.30 g/mol. Its IUPAC name is N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide
PubChem CID86641300
Molecular FormulaC12H21N4O5P
Molecular Weight332.30 g/mol
Exact Mass332.12
IUPAC NameN-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide
SMILESCCOP(=O)(OCC)C1=C[C@@H](O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C12H21N4O5P/c1-4-20-22(19,21-5-2)9-6-10(15-16-13)12(11(18)7-9)14-8(3)17/h7,10-12,18H,4-6H2,1-3H3,(H,14,17)/t10-,11+,12+/m0/s1
InChIKeyDONQZWVLWJGRIQ-QJPTWQEYSA-N
XLogP2.08
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide (CID 86641300) is N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide is CCOP(=O)(OCC)C1=C[C@@H](O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide?
The InChIKey is DONQZWVLWJGRIQ-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H21N4O5P/c1-4-20-22(19,21-5-2)9-6-10(15-16-13)12(11(18)7-9)14-8(3)17/h7,10-12,18H,4-6H2,1-3H3,(H,14,17)/t10-,11+,12+/m0/s1.
What are the key properties of N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide has a molecular weight of 332.30 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 86641300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).