tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate

C20H34N2O3 — CID 110315298

IUPACtert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate
SMILESC[C@@H](CN(C)C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O3/c1-13(21-18(24)25-19(2,3)4)12-22(5)17(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h13-16H,6-12H2,1-5H3,(H,21,24)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyWGWSXZLAKYZQDP-IVKJLDKCSA-N
MW350.50 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate (PubChem CID 110315298) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate
PubChem CID110315298
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nametert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate
SMILESC[C@@H](CN(C)C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O3/c1-13(21-18(24)25-19(2,3)4)12-22(5)17(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h13-16H,6-12H2,1-5H3,(H,21,24)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyWGWSXZLAKYZQDP-IVKJLDKCSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-[methyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]propan-2-yl]carbamate
CID 110315297
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
tert-butyl N-[(2S)-1-[(4-tert-butylbenzoyl)-methylamino]propan-2-yl]carbamate
CID 110315248
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
(2R,3R)-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butanoic acid
CID 155228486
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539
tert-butyl N-[(2S)-1-(cyclopropylamino)propan-2-yl]carbamate;hydrochloride
CID 68943833
N-(3-amino-4-methylpentyl)-N-methyladamantane-1-carboxamide;hydrochloride
CID 119659923
N,N-bis(2-methylpropyl)adamantane-1-carboxamide
CID 5210533
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate (CID 110315298) is tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate is C[C@@H](CN(C)C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate?
The InChIKey is WGWSXZLAKYZQDP-IVKJLDKCSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-13(21-18(24)25-19(2,3)4)12-22(5)17(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h13-16H,6-12H2,1-5H3,(H,21,24)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate has a molecular weight of 350.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[adamantane-1-carbonyl(methyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 110315298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).