carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone

C25H31N3O4 — CID 159508683

IUPACcarbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone
SMILESNC(=O)O.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H28N2O2.CH3NO2/c1-25-20-9-18-8-19(18)26(20)22(27)21(17-5-3-2-4-6-17)23-10-15-7-16(11-23)13-24(28,12-15)14-23;2-1(3)4/h2-6,15-16,18-21,28H,7-14H2;2H2,(H,3,4)/t15?,16?,18-,19-,20-,21+,23?,24?;/m0./s1
InChIKeyMAICMULNTJMERV-KNAKELRQSA-N
MW437.54 g/mol
LogP3.59
Rot. Bonds3

About carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone

carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone (PubChem CID 159508683) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone.

Molecular Properties

Compound Namecarbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone
PubChem CID159508683
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namecarbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone
SMILESNC(=O)O.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H28N2O2.CH3NO2/c1-25-20-9-18-8-19(18)26(20)22(27)21(17-5-3-2-4-6-17)23-10-15-7-16(11-23)13-24(28,12-15)14-23;2-1(3)4/h2-6,15-16,18-21,28H,7-14H2;2H2,(H,3,4)/t15?,16?,18-,19-,20-,21+,23?,24?;/m0./s1
InChIKeyMAICMULNTJMERV-KNAKELRQSA-N
XLogP3.59
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone?
The IUPAC name of carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone (CID 159508683) is carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone.
What is the SMILES notation for carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone?
The canonical SMILES for carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone is NC(=O)O.[C-]#[N+][C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone?
The InChIKey is MAICMULNTJMERV-KNAKELRQSA-N. The full InChI is InChI=1S/C24H28N2O2.CH3NO2/c1-25-20-9-18-8-19(18)26(20)22(27)21(17-5-3-2-4-6-17)23-10-15-7-16(11-23)13-24(28,12-15)14-23;2-1(3)4/h2-6,15-16,18-21,28H,7-14H2;2H2,(H,3,4)/t15?,16?,18-,19-,20-,21+,23?,24?;/m0./s1.
What are the key properties of carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone?
carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone has a molecular weight of 437.54 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone is sourced from PubChem (CID 159508683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).