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

C18H26ClN3O5S — CID 91278257

IUPACbutyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1COC(=O)NCC
InChIInChI=1S/C18H26ClN3O5S/c1-3-5-8-26-18(25)22-10-12(9-13(22)11-27-17(24)20-4-2)21-16(23)14-6-7-15(19)28-14/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,24)(H,21,23)/t12-,13+/m1/s1
InChIKeyIMXZZNSSYUBOOE-OLZOCXBDSA-N
MW431.94 g/mol
LogP3.26
Rot. Bonds8

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

butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 91278257) has the molecular formula C18H26ClN3O5S and a molecular weight of 431.94 g/mol. Its IUPAC name is butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID91278257
Molecular FormulaC18H26ClN3O5S
Molecular Weight431.94 g/mol
Exact Mass431.13
IUPAC Namebutyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1COC(=O)NCC
InChIInChI=1S/C18H26ClN3O5S/c1-3-5-8-26-18(25)22-10-12(9-13(22)11-27-17(24)20-4-2)21-16(23)14-6-7-15(19)28-14/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,24)(H,21,23)/t12-,13+/m1/s1
InChIKeyIMXZZNSSYUBOOE-OLZOCXBDSA-N
XLogP3.26
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 90952897
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
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
(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
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
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)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate (CID 91278257) is butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1COC(=O)NCC.
What is the InChIKey of butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is IMXZZNSSYUBOOE-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H26ClN3O5S/c1-3-5-8-26-18(25)22-10-12(9-13(22)11-27-17(24)20-4-2)21-16(23)14-6-7-15(19)28-14/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,24)(H,21,23)/t12-,13+/m1/s1.
What are the key properties of butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 431.94 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91278257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).