methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

C16H28N2O3 — CID 66831134

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(C)C)C(C)C
InChIInChI=1S/C16H28N2O3/c1-9(2)13(17-16(20)21-5)15(19)18-12-7-6-11(8-12)14(18)10(3)4/h9-14H,6-8H2,1-5H3,(H,17,20)/t11-,12+,13+,14+/m1/s1
InChIKeyXWMKICMJTXFGPG-RFGFWPKPSA-N
MW296.41 g/mol
LogP2.40
Rot. Bonds4

About methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (PubChem CID 66831134) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
PubChem CID66831134
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(C)C)C(C)C
InChIInChI=1S/C16H28N2O3/c1-9(2)13(17-16(20)21-5)15(19)18-12-7-6-11(8-12)14(18)10(3)4/h9-14H,6-8H2,1-5H3,(H,17,20)/t11-,12+,13+,14+/m1/s1
InChIKeyXWMKICMJTXFGPG-RFGFWPKPSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 58300269
(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90137543
methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68574067
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 58185594
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 58185298
methyl N-[(2S)-3-methyl-1-oxo-1-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)butan-2-yl]carbamate
CID 67989788
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90201804
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67506544
methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611091
methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53339198
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (CID 66831134) is methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The InChIKey is XWMKICMJTXFGPG-RFGFWPKPSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-9(2)13(17-16(20)21-5)15(19)18-12-7-6-11(8-12)14(18)10(3)4/h9-14H,6-8H2,1-5H3,(H,17,20)/t11-,12+,13+,14+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate has a molecular weight of 296.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 66831134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).