tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate

C17H24Cl2N2O2 — CID 22115371

IUPACtert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)20-9-12-7-8-21(10-12)11-13-5-4-6-14(18)15(13)19/h4-6,12H,7-11H2,1-3H3,(H,20,22)
InChIKeyQZZARMYSHWPFSK-UHFFFAOYSA-N
MW359.30 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 22115371) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID22115371
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Nametert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)20-9-12-7-8-21(10-12)11-13-5-4-6-14(18)15(13)19/h4-6,12H,7-11H2,1-3H3,(H,20,22)
InChIKeyQZZARMYSHWPFSK-UHFFFAOYSA-N
XLogP4.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
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CID 97174709
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548073
(3S)-1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 99930436
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
3-(chloromethyl)-1-[(2,3-dichlorophenyl)methyl]pyrrolidine
CID 107309985
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]carbamate
CID 124606498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate (CID 22115371) is tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(Cc2cccc(Cl)c2Cl)C1.
What is the InChIKey of tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is QZZARMYSHWPFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2/c1-17(2,3)23-16(22)20-9-12-7-8-21(10-12)11-13-5-4-6-14(18)15(13)19/h4-6,12H,7-11H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 359.30 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 22115371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).