methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate

C17H23NO5 — CID 78964120

IUPACmethyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-21-16(19)9-10-18(12-15-8-5-11-22-15)17(20)23-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3
InChIKeyJCKYTQVMECXBEJ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.37
Rot. Bonds7

About methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate

methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate (PubChem CID 78964120) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate
PubChem CID78964120
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-21-16(19)9-10-18(12-15-8-5-11-22-15)17(20)23-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3
InChIKeyJCKYTQVMECXBEJ-UHFFFAOYSA-N
XLogP2.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2R)-oxolan-2-yl]methyl-(pyridine-3-carbonyl)amino]propanoate
CID 95480071
methyl 3-[methyl(oxan-2-ylmethyl)amino]propanoate
CID 61233938
methyl 3-[(2-methylpyrazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 78964016
methyl 3-[[(2R)-oxolan-2-yl]methyl-(4-thiophen-2-ylbutanoyl)amino]propanoate
CID 95627935
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964080
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
3-[acetyl(oxolan-2-ylmethyl)amino]-N-(3-phenylpropyl)propanamide
CID 113117320
3-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide;hydrochloride
CID 119302483
methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate
CID 95769595
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994

Frequently Asked Questions

What is the IUPAC name of methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate?
The IUPAC name of methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate (CID 78964120) is methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate is COC(=O)CCN(CC1CCCO1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate?
The InChIKey is JCKYTQVMECXBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-21-16(19)9-10-18(12-15-8-5-11-22-15)17(20)23-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3.
What are the key properties of methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate?
methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate has a molecular weight of 321.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 78964120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).