methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate

C10H19NO2 — CID 10012641

IUPACmethyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate
SMILESCCCCN1[C@H](C)C[C@H]1C(=O)OC
InChIInChI=1S/C10H19NO2/c1-4-5-6-11-8(2)7-9(11)10(12)13-3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyDEJBZMWKCHWDDS-BDAKNGLRSA-N
MW185.27 g/mol
LogP1.42
Rot. Bonds4

About methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate

methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate (PubChem CID 10012641) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate
PubChem CID10012641
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate
SMILESCCCCN1[C@H](C)C[C@H]1C(=O)OC
InChIInChI=1S/C10H19NO2/c1-4-5-6-11-8(2)7-9(11)10(12)13-3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyDEJBZMWKCHWDDS-BDAKNGLRSA-N
XLogP1.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (3R)-4,5-dimethylthiomorpholine-3-carboxylate
CID 67755279
methyl (2S,5S)-5-methyl-1-nonan-2-ylpyrrolidine-2-carboxylate
CID 174164420
methyl 1-butylsulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632656
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
methyl (2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylate
CID 89393988
methyl 2-acetyl-3-propyl-1,3-thiazolidine-4-carboxylate
CID 71410127
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
CID 50973945
1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 87803752

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate (CID 10012641) is methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate is CCCCN1[C@H](C)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate?
The InChIKey is DEJBZMWKCHWDDS-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-5-6-11-8(2)7-9(11)10(12)13-3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate?
methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate has a molecular weight of 185.27 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate is sourced from PubChem (CID 10012641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).