methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate

C16H21NO4 — CID 97294956

IUPACmethyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate
SMILESCOC(=O)CC[C@@]1(C(=O)OC)CCN1Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-20-14(18)8-9-16(15(19)21-2)10-11-17(16)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3/t16-/m0/s1
InChIKeyDZSLDKBRWUVBRW-INIZCTEOSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds6

About methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate

methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate (PubChem CID 97294956) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate
PubChem CID97294956
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate
SMILESCOC(=O)CC[C@@]1(C(=O)OC)CCN1Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-20-14(18)8-9-16(15(19)21-2)10-11-17(16)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3/t16-/m0/s1
InChIKeyDZSLDKBRWUVBRW-INIZCTEOSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate (CID 97294956) is methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate is COC(=O)CC[C@@]1(C(=O)OC)CCN1Cc1ccccc1.
What is the InChIKey of methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate?
The InChIKey is DZSLDKBRWUVBRW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-14(18)8-9-16(15(19)21-2)10-11-17(16)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate?
methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate is sourced from PubChem (CID 97294956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).