ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

C21H31N3O4 — CID 46873778

IUPACethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@H](NC(=O)c3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-21(26)23-13-10-18(11-14-23)24-12-4-5-17(15-24)22-20(25)16-6-8-19(27-2)9-7-16/h6-9,17-18H,3-5,10-15H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyPJYBLQXVAYMXHC-KRWDZBQOSA-N
MW389.50 g/mol
LogP2.51
Rot. Bonds5

About ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 46873778) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID46873778
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@H](NC(=O)c3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-21(26)23-13-10-18(11-14-23)24-12-4-5-17(15-24)22-20(25)16-6-8-19(27-2)9-7-16/h6-9,17-18H,3-5,10-15H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyPJYBLQXVAYMXHC-KRWDZBQOSA-N
XLogP2.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3R)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873657
ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873779
ethyl 4-[3-(thiophene-2-carbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 75239369
ethyl 4-[3-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]piperidin-1-yl]piperidine-1-carboxylate
CID 45252331
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
ethyl 4-[3-(cyclopentanecarbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 75239371
4-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide
CID 45175838
ethyl 4-[(3R)-3-(cyclohexanecarbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 46872062
ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 42291938
2-(4-methoxyphenoxy)-N-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
CID 28957064

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (CID 46873778) is ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC[C@H](NC(=O)c3ccc(OC)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is PJYBLQXVAYMXHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-28-21(26)23-13-10-18(11-14-23)24-12-4-5-17(15-24)22-20(25)16-6-8-19(27-2)9-7-16/h6-9,17-18H,3-5,10-15H2,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46873778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).