methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate

C17H20N2O2S — CID 134801728

IUPACmethyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1
InChIInChI=1S/C17H20N2O2S/c1-21-17(20)18-16-6-8-19(11-16)10-13-2-4-14(5-3-13)15-7-9-22-12-15/h2-5,7,9,12,16H,6,8,10-11H2,1H3,(H,18,20)
InChIKeyZOKODKXSHURYPS-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.35
Rot. Bonds4

About methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate

methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 134801728) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID134801728
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Namemethyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1
InChIInChI=1S/C17H20N2O2S/c1-21-17(20)18-16-6-8-19(11-16)10-13-2-4-14(5-3-13)15-7-9-22-12-15/h2-5,7,9,12,16H,6,8,10-11H2,1H3,(H,18,20)
InChIKeyZOKODKXSHURYPS-UHFFFAOYSA-N
XLogP3.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide
CID 162672712
N-[2-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]-2-oxoethyl]propanamide
CID 56793655
N-[(3S*,4R*)-4-(4-methylphenyl)-1-(3-thienylcarbonyl)-3-pyrrolidinyl]cyclopropanecarboxamide
CID 70732368
2-[2-[[1-(3-Methylthiophen-2-yl)-2-phenylethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 72130660
2-methoxy-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]acetamide
CID 134802476
(3R)-N-[2-oxo-2-[[(R)-(4-phenylphenyl)-thiophen-2-ylmethyl]amino]ethyl]pyrrolidine-3-carboxamide
CID 177693339
2-(2,5-dimethylphenyl)sulfanyl-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)acetamide
CID 4117751
2-{[1,1'-biphenyl]-4-yl}-N-[2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethyl]acetamide
CID 16931574
N1-(2-(dimethylamino)-2-(thiophen-3-yl)ethyl)-N2-(4-methylbenzyl)oxalamide
CID 16932052
(R)-1-(dimethylamino)-2-[3-(3-phenylpropyl)ureido]-1-(3-thienyl)ethane
CID 30521029
1-(2-(Dimethylamino)-2-(thiophen-3-yl)ethyl)-3-phenethylurea
CID 44025329

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 134801728) is methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1.
What is the InChIKey of methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZOKODKXSHURYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-17(20)18-16-6-8-19(11-16)10-13-2-4-14(5-3-13)15-7-9-22-12-15/h2-5,7,9,12,16H,6,8,10-11H2,1H3,(H,18,20).
What are the key properties of methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 316.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 134801728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).