tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

C24H35N3O5 — CID 90675587

IUPACtert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCOc1cccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C24H35N3O5/c1-24(2,3)32-23(30)25-14-18-8-6-12-26(15-18)22(29)20-10-11-21(28)27(20)16-17-7-5-9-19(13-17)31-4/h5,7,9,13,18,20H,6,8,10-12,14-16H2,1-4H3,(H,25,30)/t18-,20-/m0/s1
InChIKeyQDRCQROEVURJGF-ICSRJNTNSA-N
MW445.56 g/mol
LogP2.95
Rot. Bonds6

About tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675587) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675587
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nametert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCOc1cccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C24H35N3O5/c1-24(2,3)32-23(30)25-14-18-8-6-12-26(15-18)22(29)20-10-11-21(28)27(20)16-17-7-5-9-19(13-17)31-4/h5,7,9,13,18,20H,6,8,10-12,14-16H2,1-4H3,(H,25,30)/t18-,20-/m0/s1
InChIKeyQDRCQROEVURJGF-ICSRJNTNSA-N
XLogP2.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675576
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
tert-butyl N-[[(3S)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675704
tert-butyl N-[[(3S)-1-[(3S)-2-methyl-4-[(4-methylphenyl)methyl]-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675703
tert-butyl 3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111249424
tert-butyl N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]carbamate
CID 129055302
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922
tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate
CID 56571118
tert-butyl N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007691
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612
5-(azepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 24790814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675587) is tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is COc1cccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is QDRCQROEVURJGF-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-24(2,3)32-23(30)25-14-18-8-6-12-26(15-18)22(29)20-10-11-21(28)27(20)16-17-7-5-9-19(13-17)31-4/h5,7,9,13,18,20H,6,8,10-12,14-16H2,1-4H3,(H,25,30)/t18-,20-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).