tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate

C18H28N2O3 — CID 83980997

IUPACtert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOc1cccc(CN2CCC(CNC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-11-15-8-9-20(13-15)12-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3,(H,19,21)
InChIKeyUBLFQVSWJNNTAV-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 83980997) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID83980997
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOc1cccc(CN2CCC(CNC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-11-15-8-9-20(13-15)12-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3,(H,19,21)
InChIKeyUBLFQVSWJNNTAV-UHFFFAOYSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate
CID 56571118
tert-butyl N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]carbamate
CID 129055302
tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[(3S)-1-[(2S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675587
tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 22115371
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612
ethyl 2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980965
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate (CID 83980997) is tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate is COc1cccc(CN2CCC(CNC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is UBLFQVSWJNNTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-11-15-8-9-20(13-15)12-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 83980997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).