2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone

C17H21N3O2 — CID 140711076

IUPAC2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone
SMILES[H]/N=C(\C(=O)N1C=CCC1[N+]#[C-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H21N3O2/c1-19-13-3-2-4-20(13)15(21)14(18)16-6-11-5-12(7-16)9-17(22,8-11)10-16/h2,4,11-13,18,22H,3,5-10H2/b18-14+
InChIKeySMSSTQDQVZQQDC-NBVRZTHBSA-N
MW299.37 g/mol
LogP2.33
Rot. Bonds2

About 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone

2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone (PubChem CID 140711076) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone
PubChem CID140711076
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone
SMILES[H]/N=C(\C(=O)N1C=CCC1[N+]#[C-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H21N3O2/c1-19-13-3-2-4-20(13)15(21)14(18)16-6-11-5-12(7-16)9-17(22,8-11)10-16/h2,4,11-13,18,22H,3,5-10H2/b18-14+
InChIKeySMSSTQDQVZQQDC-NBVRZTHBSA-N
XLogP2.33
TPSA68.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)prop-2-en-1-one;2-(3-hydroxy-1-adamantyl)-1-(2-isocyano-2,3-dihydropyrrol-1-yl)prop-2-en-1-one;1-[2-(3-hydroxy-1-adamantyl)prop-2-enoyl]-2,3-dihydropyrrole-2-carboxamide
CID 159670155
1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide
CID 86582260
(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 59264906
(5S,7R)-3-hydroxyadamantane-1-carbohydrazide
CID 24721604
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol
CID 13402898
N-[(5S,7S)-3-hydroxy-1-adamantyl]acetamide
CID 98051722
N-(3-hydroxy-1-adamantyl)acetamide
CID 2842792
N-[2-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]formamide
CID 121286772
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
N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 123569355
adamantane-1,3-diol;2-methylprop-2-enoic acid
CID 53445274
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone?
The IUPAC name of 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone (CID 140711076) is 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone.
What is the SMILES notation for 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone?
The canonical SMILES for 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone is [H]/N=C(\C(=O)N1C=CCC1[N+]#[C-])C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone?
The InChIKey is SMSSTQDQVZQQDC-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-13-3-2-4-20(13)15(21)14(18)16-6-11-5-12(7-16)9-17(22,8-11)10-16/h2,4,11-13,18,22H,3,5-10H2/b18-14+.
What are the key properties of 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone?
2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-adamantyl)-2-imino-1-(2-isocyano-2,3-dihydropyrrol-1-yl)ethanone is sourced from PubChem (CID 140711076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).