(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide

C15H27N3O2S — CID 129345848

IUPAC(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide
SMILESCS[C@@H](C)CNC(=O)N1CCC[C@@H]1CN(C(C)=O)C1CC1
InChIInChI=1S/C15H27N3O2S/c1-11(21-3)9-16-15(20)17-8-4-5-14(17)10-18(12(2)19)13-6-7-13/h11,13-14H,4-10H2,1-3H3,(H,16,20)/t11-,14+/m0/s1
InChIKeyASBHUQKGBJQXTH-SMDDNHRTSA-N
MW313.47 g/mol
LogP1.92
Rot. Bonds6

About (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide

(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide (PubChem CID 129345848) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide
PubChem CID129345848
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide
SMILESCS[C@@H](C)CNC(=O)N1CCC[C@@H]1CN(C(C)=O)C1CC1
InChIInChI=1S/C15H27N3O2S/c1-11(21-3)9-16-15(20)17-8-4-5-14(17)10-18(12(2)19)13-6-7-13/h11,13-14H,4-10H2,1-3H3,(H,16,20)/t11-,14+/m0/s1
InChIKeyASBHUQKGBJQXTH-SMDDNHRTSA-N
XLogP1.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-1-methylsulfanylpropan-2-yl]pyrrolidine-1-carboxamide
CID 129344006
(2S)-2-[[acetyl(cyclopropyl)amino]methyl]-N-cyclopentylpyrrolidine-1-carboxamide
CID 129333301
(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(1-methoxycyclobutyl)methyl]pyrrolidine-1-carboxamide
CID 129334200
2-[[acetyl(cyclopropyl)amino]methyl]-N-(2-pyrrol-1-ylethyl)pyrrolidine-1-carboxamide
CID 128992954
(2S)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 129341804
(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-(oxan-4-yl)pyrrolidine-1-carboxamide
CID 129343162
(2S)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-1-carboxamide
CID 129340766
(2S)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(1S)-cyclohex-2-en-1-yl]pyrrolidine-1-carboxamide
CID 129340767
2-[[acetyl(cyclopropyl)amino]methyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-1-carboxamide
CID 128996529
N-(2-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115760436
2-[[acetyl(cyclopropyl)amino]methyl]-N-(6-methyl-3-pyridinyl)pyrrolidine-1-carboxamide
CID 128996565
(2S)-2-[[acetyl(cyclopropyl)amino]methyl]-N-(6-methyl-3-pyridinyl)pyrrolidine-1-carboxamide
CID 129335447

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide (CID 129345848) is (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide is CS[C@@H](C)CNC(=O)N1CCC[C@@H]1CN(C(C)=O)C1CC1.
What is the InChIKey of (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide?
The InChIKey is ASBHUQKGBJQXTH-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-11(21-3)9-16-15(20)17-8-4-5-14(17)10-18(12(2)19)13-6-7-13/h11,13-14H,4-10H2,1-3H3,(H,16,20)/t11-,14+/m0/s1.
What are the key properties of (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide?
(2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide has a molecular weight of 313.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[acetyl(cyclopropyl)amino]methyl]-N-[(2S)-2-methylsulfanylpropyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 129345848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).