(1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C18H24N2O4 — CID 140711071

IUPAC(1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)C1C[C@@H]2C[C@@H]2N1C(=O)C(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2
InChIInChI=1S/C18H24N2O4/c19-15(22)13-3-11-2-12(11)20(13)16(23)14(21)17-4-9-1-10(5-17)7-18(24,6-9)8-17/h9-13,24H,1-8H2,(H2,19,22)/t9-,10-,11-,12-,13?,17?,18?/m0/s1
InChIKeyWOWKHVHPFZGCSV-ZKDCJXQASA-N
MW332.40 g/mol
LogP0.36
Rot. Bonds3

About (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 140711071) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID140711071
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)C1C[C@@H]2C[C@@H]2N1C(=O)C(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2
InChIInChI=1S/C18H24N2O4/c19-15(22)13-3-11-2-12(11)20(13)16(23)14(21)17-4-9-1-10(5-17)7-18(24,6-9)8-17/h9-13,24H,1-8H2,(H2,19,22)/t9-,10-,11-,12-,13?,17?,18?/m0/s1
InChIKeyWOWKHVHPFZGCSV-ZKDCJXQASA-N
XLogP0.36
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]formamide
CID 121286772
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 175673320
1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide
CID 86582260
tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
CID 100912055
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
(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 121454404
(5S,7R)-3-hydroxyadamantane-1-carbohydrazide
CID 24721604
2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 126694360
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-oxoethyl]carbamate
CID 169433797
CID 158419046
CID 158419046
(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
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 140711071) is (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(=O)C1C[C@@H]2C[C@@H]2N1C(=O)C(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2.
What is the InChIKey of (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WOWKHVHPFZGCSV-ZKDCJXQASA-N. The full InChI is InChI=1S/C18H24N2O4/c19-15(22)13-3-11-2-12(11)20(13)16(23)14(21)17-4-9-1-10(5-17)7-18(24,6-9)8-17/h9-13,24H,1-8H2,(H2,19,22)/t9-,10-,11-,12-,13?,17?,18?/m0/s1.
What are the key properties of (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[2-[(5S,7S)-3-hydroxy-1-adamantyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 140711071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).