(2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

C17H27N3O3S — CID 72838746

IUPAC(2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)COC)CN1Cc1ccsc1
InChIInChI=1S/C17H27N3O3S/c1-4-19(5-2)17(22)15-8-14(18-16(21)11-23-3)10-20(15)9-13-6-7-24-12-13/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyQHQNPMOTSRPFTO-GJZGRUSLSA-N
MW353.49 g/mol
LogP1.32
Rot. Bonds8

About (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 72838746) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID72838746
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name(2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)COC)CN1Cc1ccsc1
InChIInChI=1S/C17H27N3O3S/c1-4-19(5-2)17(22)15-8-14(18-16(21)11-23-3)10-20(15)9-13-6-7-24-12-13/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyQHQNPMOTSRPFTO-GJZGRUSLSA-N
XLogP1.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2,2,2-trifluoroethyl (2R)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
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3-[2-(2,2-Difluoroethoxy)ethyl]-5-propyl-2-thiophen-3-ylimidazolidin-4-one
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide (CID 72838746) is (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)COC)CN1Cc1ccsc1.
What is the InChIKey of (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is QHQNPMOTSRPFTO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-4-19(5-2)17(22)15-8-14(18-16(21)11-23-3)10-20(15)9-13-6-7-24-12-13/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,18,21)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,N-diethyl-4-[(2-methoxyacetyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72838746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).