benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate

C18H21F2NO2 — CID 101010410

IUPACbenzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
SMILESO=C(NC12CC3C[C@@](F)(C1)C[C@](F)(C3)C2)OCc1ccccc1
InChIInChI=1S/C18H21F2NO2/c19-16-6-14-7-17(20,10-16)12-18(8-14,11-16)21-15(22)23-9-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,21,22)/t14?,16-,17+,18?
InChIKeyXPGKGZOVPKBFNJ-JGAFYBCUSA-N
MW321.37 g/mol
LogP4.07
Rot. Bonds3

About benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate

benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate (PubChem CID 101010410) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
PubChem CID101010410
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Namebenzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
SMILESO=C(NC12CC3C[C@@](F)(C1)C[C@](F)(C3)C2)OCc1ccccc1
InChIInChI=1S/C18H21F2NO2/c19-16-6-14-7-17(20,10-16)12-18(8-14,11-16)21-15(22)23-9-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,21,22)/t14?,16-,17+,18?
InChIKeyXPGKGZOVPKBFNJ-JGAFYBCUSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
CID 66695545
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130431169
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate?
The IUPAC name of benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate (CID 101010410) is benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate.
What is the SMILES notation for benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate?
The canonical SMILES for benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate is O=C(NC12CC3C[C@@](F)(C1)C[C@](F)(C3)C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate?
The InChIKey is XPGKGZOVPKBFNJ-JGAFYBCUSA-N. The full InChI is InChI=1S/C18H21F2NO2/c19-16-6-14-7-17(20,10-16)12-18(8-14,11-16)21-15(22)23-9-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,21,22)/t14?,16-,17+,18?.
What are the key properties of benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate?
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate has a molecular weight of 321.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate is sourced from PubChem (CID 101010410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).