2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid

C16H21N3O4 — CID 98542372

IUPAC2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid
SMILESNC(=O)N/N=C1\CC[C@@H](OCc2ccccc2)C[C@H]1CC(=O)O
InChIInChI=1S/C16H21N3O4/c17-16(22)19-18-14-7-6-13(8-12(14)9-15(20)21)23-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,20,21)(H3,17,19,22)/b18-14+/t12-,13+/m0/s1
InChIKeyFXTAMIBWOKATPF-SIXPRSDSSA-N
MW319.36 g/mol
LogP1.87
Rot. Bonds6

About 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid

2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid (PubChem CID 98542372) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid
PubChem CID98542372
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid
SMILESNC(=O)N/N=C1\CC[C@@H](OCc2ccccc2)C[C@H]1CC(=O)O
InChIInChI=1S/C16H21N3O4/c17-16(22)19-18-14-7-6-13(8-12(14)9-15(20)21)23-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,20,21)(H3,17,19,22)/b18-14+/t12-,13+/m0/s1
InChIKeyFXTAMIBWOKATPF-SIXPRSDSSA-N
XLogP1.87
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid (CID 98542372) is 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid is NC(=O)N/N=C1\CC[C@@H](OCc2ccccc2)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid?
The InChIKey is FXTAMIBWOKATPF-SIXPRSDSSA-N. The full InChI is InChI=1S/C16H21N3O4/c17-16(22)19-18-14-7-6-13(8-12(14)9-15(20)21)23-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,20,21)(H3,17,19,22)/b18-14+/t12-,13+/m0/s1.
What are the key properties of 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid?
2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid has a molecular weight of 319.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid is sourced from PubChem (CID 98542372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).