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

C16H23ClN2O4S — CID 42643386

IUPACtert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(21)19-8-10(7-11(19)9-22-4)18-14(20)12-5-6-13(17)24-12/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)/t10-,11+/m1/s1
InChIKeyJXLCQBGFSRXRIR-MNOVXSKESA-N
MW374.89 g/mol
LogP3.16
Rot. Bonds4

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

tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 42643386) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID42643386
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Nametert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(21)19-8-10(7-11(19)9-22-4)18-14(20)12-5-6-13(17)24-12/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)/t10-,11+/m1/s1
InChIKeyJXLCQBGFSRXRIR-MNOVXSKESA-N
XLogP3.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 91192672
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 91278257
butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 91175422
(2S,4S)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1,2-dicarboxylic acid
CID 90721203
tert-butyl (2S,4R)-4-[[5-(5-cyano-2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 163263750
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate
CID 74835284
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate
CID 69042968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 42643386) is tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is JXLCQBGFSRXRIR-MNOVXSKESA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-16(2,3)23-15(21)19-8-10(7-11(19)9-22-4)18-14(20)12-5-6-13(17)24-12/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 374.89 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 42643386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).