trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate

C8H15NO3 — CID 134969938

IUPACtrans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate
SMILESCN[C@@]1(C(=O)OC)C[C@@H]1CCO
InChIInChI=1S/C8H15NO3/c1-9-8(7(11)12-2)5-6(8)3-4-10/h6,9-10H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyMXVULHBYFNHHKX-XPUUQOCRSA-N
MW173.21 g/mol
LogP-0.48
Rot. Bonds4

About trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate

trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate (PubChem CID 134969938) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate
PubChem CID134969938
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nametrans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate
SMILESCN[C@@]1(C(=O)OC)C[C@@H]1CCO
InChIInChI=1S/C8H15NO3/c1-9-8(7(11)12-2)5-6(8)3-4-10/h6,9-10H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyMXVULHBYFNHHKX-XPUUQOCRSA-N
XLogP-0.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79578047
methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 81320916
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
2-(2-hydroxyethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 67030541
methyl 2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79563943
methyl 2-(2-cyclohexyloxyethyl)-1-(methylamino)cyclopentane-1-carboxylate
CID 79581318
methyl 1-(methylamino)-2-(2-pentoxyethyl)cyclopentane-1-carboxylate
CID 79587746
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
methyl 2-[2-[ethyl(propyl)amino]ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79564361
methyl 1-(methylamino)-2-[2-[methyl(2-methylpropyl)amino]ethyl]cyclopentane-1-carboxylate
CID 79563584
trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid
CID 159639434
dimethyl 6-fluoro-4,4-dimethyl-2-(methylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 20715384

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate (CID 134969938) is trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate is CN[C@@]1(C(=O)OC)C[C@@H]1CCO.
What is the InChIKey of trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate?
The InChIKey is MXVULHBYFNHHKX-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H15NO3/c1-9-8(7(11)12-2)5-6(8)3-4-10/h6,9-10H,3-5H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate?
trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate has a molecular weight of 173.21 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 134969938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).