tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate

C16H28N2O2 — CID 58324763

IUPACtert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CN)(C3)C2
InChIInChI=1S/C16H28N2O2/c1-15(2,3)20-14(19)18-13-11-4-10-5-12(13)8-16(6-10,7-11)9-17/h10-13H,4-9,17H2,1-3H3,(H,18,19)/t10?,11-,12+,13?,16?
InChIKeyKWCUALNWVARYGO-WQCWHULMSA-N
MW280.41 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate

tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate (PubChem CID 58324763) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate
PubChem CID58324763
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nametert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CN)(C3)C2
InChIInChI=1S/C16H28N2O2/c1-15(2,3)20-14(19)18-13-11-4-10-5-12(13)8-16(6-10,7-11)9-17/h10-13H,4-9,17H2,1-3H3,(H,18,19)/t10?,11-,12+,13?,16?
InChIKeyKWCUALNWVARYGO-WQCWHULMSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
tert-butyl N-[(2S,3R)-3-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 117273576
tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
CID 75525774
tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68828668
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325023
tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324881
tert-butyl N-[3-(aminomethyl)cyclobutyl]carbamate;hydrochloride
CID 126812095
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate (CID 58324763) is tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CN)(C3)C2.
What is the InChIKey of tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate?
The InChIKey is KWCUALNWVARYGO-WQCWHULMSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-15(2,3)20-14(19)18-13-11-4-10-5-12(13)8-16(6-10,7-11)9-17/h10-13H,4-9,17H2,1-3H3,(H,18,19)/t10?,11-,12+,13?,16?.
What are the key properties of tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate?
tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate has a molecular weight of 280.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate is sourced from PubChem (CID 58324763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).