tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate

C26H40N2O5 — CID 134341557

IUPACtert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)C(CC1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C)OCc1ccccc1
InChIInChI=1S/C26H40N2O5/c1-19-17-27(25(30)33-26(2,3)4)15-13-22(19)28-14-9-12-21(28)16-23(24(29)31-5)32-18-20-10-7-6-8-11-20/h6-8,10-11,19,21-23H,9,12-18H2,1-5H3
InChIKeyMBBAPGXEGPGFCA-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate

tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 134341557) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
PubChem CID134341557
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Nametert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)C(CC1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C)OCc1ccccc1
InChIInChI=1S/C26H40N2O5/c1-19-17-27(25(30)33-26(2,3)4)15-13-22(19)28-14-9-12-21(28)16-23(24(29)31-5)32-18-20-10-7-6-8-11-20/h6-8,10-11,19,21-23H,9,12-18H2,1-5H3
InChIKeyMBBAPGXEGPGFCA-UHFFFAOYSA-N
XLogP4.24
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate
CID 134324883
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate (CID 134341557) is tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate is COC(=O)C(CC1CCCN1C1CCN(C(=O)OC(C)(C)C)CC1C)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is MBBAPGXEGPGFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-19-17-27(25(30)33-26(2,3)4)15-13-22(19)28-14-9-12-21(28)16-23(24(29)31-5)32-18-20-10-7-6-8-11-20/h6-8,10-11,19,21-23H,9,12-18H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 134341557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).