tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate

C23H35N3O4 — CID 171580539

IUPACtert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate
SMILES[C-]#[N+][C@@H]1CCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H35N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-8-6-5-7-17(26)24-4)22-10-15-9-16(11-22)13-23(29,12-15)14-22/h15-18,29H,5-14H2,1-3H3,(H,25,28)/t15?,16?,17-,18+,22?,23?/m0/s1
InChIKeyUETIMYYANDVOLM-WQCWQWGBSA-N
MW417.55 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 171580539) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID171580539
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate
SMILES[C-]#[N+][C@@H]1CCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H35N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-8-6-5-7-17(26)24-4)22-10-15-9-16(11-22)13-23(29,12-15)14-22/h15-18,29H,5-14H2,1-3H3,(H,25,28)/t15?,16?,17-,18+,22?,23?/m0/s1
InChIKeyUETIMYYANDVOLM-WQCWQWGBSA-N
XLogP3.47
TPSA83.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
tert-butyl N-[2-[(6S)-3-carbamoyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 144664550
[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
CID 174233259
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
tert-butyl N-[(1S)-2-[(2S,4S)-2-cyano-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 90647067
tert-butyl N-[(1S)-2-[(2S,3S)-5-(diazenylcarbamoyl)-2,3-dimethylpyrrolidin-1-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 137002188
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
tris((1S,3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);tert-butyl N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate;hydrate;dihydrochloride
CID 162223759
2-amino-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]propanamide
CID 159718701
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
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
tert-butyl N-[(1S)-2-[[(1R)-3-amino-3-oxo-1-phenylpropyl]amino]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
CID 87056465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate (CID 171580539) is tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate is [C-]#[N+][C@@H]1CCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is UETIMYYANDVOLM-WQCWQWGBSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-8-6-5-7-17(26)24-4)22-10-15-9-16(11-22)13-23(29,12-15)14-22/h15-18,29H,5-14H2,1-3H3,(H,25,28)/t15?,16?,17-,18+,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 171580539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).