[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate

C19H24N2O3 — CID 91600433

IUPAC[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate
SMILESNC(=O)C12CC3CC(C[C@H](C3)C1)[C@@H]2OC(=O)NCc1ccccc1
InChIInChI=1S/C19H24N2O3/c20-17(22)19-9-13-6-14(10-19)8-15(7-13)16(19)24-18(23)21-11-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2,(H2,20,22)(H,21,23)/t13-,14?,15?,16-,19?/m0/s1
InChIKeyTYSCHLHILFUCHY-QHQILCNVSA-N
MW328.41 g/mol
LogP2.59
Rot. Bonds4

About [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate

[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate (PubChem CID 91600433) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate
PubChem CID91600433
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate
SMILESNC(=O)C12CC3CC(C[C@H](C3)C1)[C@@H]2OC(=O)NCc1ccccc1
InChIInChI=1S/C19H24N2O3/c20-17(22)19-9-13-6-14(10-19)8-15(7-13)16(19)24-18(23)21-11-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2,(H2,20,22)(H,21,23)/t13-,14?,15?,16-,19?/m0/s1
InChIKeyTYSCHLHILFUCHY-QHQILCNVSA-N
XLogP2.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate
CID 72712581
[amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate
CID 68839960
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate
CID 90891582
N-benzyladamantane-2-carboxamide
CID 51191471
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
(2-aminocyclohexyl) N-benzylcarbamate
CID 107654721
(2-hydroxycyclohexyl) N-benzylcarbamate
CID 174552580
(1-aminocyclopentyl)methyl N-benzylcarbamate
CID 107654689
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(2R)-8-oxo-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-benzylcarbamate
CID 53301160
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446

Frequently Asked Questions

What is the IUPAC name of [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate?
The IUPAC name of [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate (CID 91600433) is [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate.
What is the SMILES notation for [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate?
The canonical SMILES for [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate is NC(=O)C12CC3CC(C[C@H](C3)C1)[C@@H]2OC(=O)NCc1ccccc1.
What is the InChIKey of [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate?
The InChIKey is TYSCHLHILFUCHY-QHQILCNVSA-N. The full InChI is InChI=1S/C19H24N2O3/c20-17(22)19-9-13-6-14(10-19)8-15(7-13)16(19)24-18(23)21-11-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2,(H2,20,22)(H,21,23)/t13-,14?,15?,16-,19?/m0/s1.
What are the key properties of [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate?
[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate has a molecular weight of 328.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate is sourced from PubChem (CID 91600433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).