tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate

C14H27NO2 — CID 94133529

IUPACtert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate
SMILESC[C@H]1CCCC[C@@H]1NCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-11-7-5-6-8-12(11)15-10-9-13(16)17-14(2,3)4/h11-12,15H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyFEWBONHQPJCKJQ-RYUDHWBXSA-N
MW241.37 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate

tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate (PubChem CID 94133529) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate
PubChem CID94133529
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nametert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate
SMILESC[C@H]1CCCC[C@@H]1NCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-11-7-5-6-8-12(11)15-10-9-13(16)17-14(2,3)4/h11-12,15H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyFEWBONHQPJCKJQ-RYUDHWBXSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-hydroxycyclohexyl)amino]propanoate
CID 103249866
tert-butyl 3-[(2-ethylcyclohexyl)amino]propanoate
CID 103960953
N-tert-butyl-3-[(2-methylcyclohexyl)amino]propanamide
CID 112688523
tert-butyl 3-[(4-methylcyclohexyl)amino]propanoate
CID 103268828
tert-butyl 3-[(2-cyclopropyloxolan-3-yl)amino]propanoate
CID 114119970
methyl 3-[(2,3-dimethylcyclohexyl)amino]propanoate
CID 43242623
tert-butyl 3-[(2-methylcyclopentyl)methylamino]propanoate
CID 107419495
tert-butyl N-ethyl-N-[3-[(2-methylcyclohexyl)amino]propyl]carbamate
CID 107242659
tert-butyl 3-[(4,4-dimethylcyclohexyl)amino]propanoate
CID 113243262
tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate
CID 106706973
2-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]cycloheptan-1-amine
CID 112589213
2-methyl-4-[(2-methylcyclohexyl)amino]butan-2-ol
CID 79361747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate (CID 94133529) is tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate is C[C@H]1CCCC[C@@H]1NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate?
The InChIKey is FEWBONHQPJCKJQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11-7-5-6-8-12(11)15-10-9-13(16)17-14(2,3)4/h11-12,15H,5-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate?
tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate has a molecular weight of 241.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate is sourced from PubChem (CID 94133529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).