ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate

C21H29NO5 — CID 25298390

IUPACethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C21H29NO5/c1-3-26-20(24)21(15-16-6-8-17(25-2)9-7-16)10-12-22(13-11-21)19(23)18-5-4-14-27-18/h6-9,18H,3-5,10-15H2,1-2H3/t18-/m0/s1
InChIKeyVGJYXPFJVQUTOJ-SFHVURJKSA-N
MW375.47 g/mol
LogP2.59
Rot. Bonds6

About ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate

ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate (PubChem CID 25298390) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate
PubChem CID25298390
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nameethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C21H29NO5/c1-3-26-20(24)21(15-16-6-8-17(25-2)9-7-16)10-12-22(13-11-21)19(23)18-5-4-14-27-18/h6-9,18H,3-5,10-15H2,1-2H3/t18-/m0/s1
InChIKeyVGJYXPFJVQUTOJ-SFHVURJKSA-N
XLogP2.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 42191586
ethyl (3S)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
CID 92592807
ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate
CID 24790280
ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate
CID 42360252
ethyl 1-[(4-methoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
CID 45200318
N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-(oxolane-2-carbonyl)pyrrolidine-3-carboxamide
CID 110231495
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
CID 45231554
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-ethyl-1-[(2S)-oxolane-2-carbonyl]-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 124946896
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate (CID 25298390) is ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCCO2)CC1.
What is the InChIKey of ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is VGJYXPFJVQUTOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29NO5/c1-3-26-20(24)21(15-16-6-8-17(25-2)9-7-16)10-12-22(13-11-21)19(23)18-5-4-14-27-18/h6-9,18H,3-5,10-15H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate?
ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 25298390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).