butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate

C15H22ClN3O3S — CID 90952897

IUPACbutyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN
InChIInChI=1S/C15H22ClN3O3S/c1-2-3-6-22-15(21)19-9-10(7-11(19)8-17)18-14(20)12-4-5-13(16)23-12/h4-5,10-11H,2-3,6-9,17H2,1H3,(H,18,20)/t10-,11+/m1/s1
InChIKeyUAMLDEIOKONUIW-MNOVXSKESA-N
MW359.88 g/mol
LogP2.47
Rot. Bonds6

About butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate

butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 90952897) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID90952897
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Namebutyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN
InChIInChI=1S/C15H22ClN3O3S/c1-2-3-6-22-15(21)19-9-10(7-11(19)8-17)18-14(20)12-4-5-13(16)23-12/h4-5,10-11H,2-3,6-9,17H2,1H3,(H,18,20)/t10-,11+/m1/s1
InChIKeyUAMLDEIOKONUIW-MNOVXSKESA-N
XLogP2.47
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 91192672
butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 91175422
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 91278257
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 42643386
butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 140549092
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
CID 42643387
N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol
CID 145481294
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143317084
(2S,4S)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylic acid
CID 90721203
5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 59285244
5-chloro-N-[4-(methylamino)cyclohexyl]thiophene-2-carboxamide
CID 79110894
(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 69123854

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate (CID 90952897) is butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN.
What is the InChIKey of butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is UAMLDEIOKONUIW-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22ClN3O3S/c1-2-3-6-22-15(21)19-9-10(7-11(19)8-17)18-14(20)12-4-5-13(16)23-12/h4-5,10-11H,2-3,6-9,17H2,1H3,(H,18,20)/t10-,11+/m1/s1.
What are the key properties of butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 359.88 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90952897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).