[(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate

C14H23N3O6S — CID 58364336

IUPAC[(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C14H23N3O6S/c1-4-9-6-14(9,13(20)17-24(3,21)22)16-12(19)11-5-10(7-15-11)23-8(2)18/h9-11,15H,4-7H2,1-3H3,(H,16,19)(H,17,20)/t9-,10-,11+,14?/m1/s1
InChIKeySXSLUBDKYNLFLV-YKLVJOERSA-N
MW361.42 g/mol
LogP-1.36
Rot. Bonds6

About [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 58364336) has the molecular formula C14H23N3O6S and a molecular weight of 361.42 g/mol. Its IUPAC name is [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate
PubChem CID58364336
Molecular FormulaC14H23N3O6S
Molecular Weight361.42 g/mol
Exact Mass361.13
IUPAC Name[(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C14H23N3O6S/c1-4-9-6-14(9,13(20)17-24(3,21)22)16-12(19)11-5-10(7-15-11)23-8(2)18/h9-11,15H,4-7H2,1-3H3,(H,16,19)(H,17,20)/t9-,10-,11+,14?/m1/s1
InChIKeySXSLUBDKYNLFLV-YKLVJOERSA-N
XLogP-1.36
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate with MolForge

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Related Compounds

[5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 67102771
[5-(2-chloroacetyl)pyrrolidin-3-yl] acetate
CID 87095572
(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide
CID 102037964
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[(2-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 2-methylidenebut-3-enimidate
CID 129082452
(2S,3R)-3-acetyloxy-2-[[(2S,4S)-4-acetyloxypyrrolidine-2-carbonyl]amino]butanoic acid
CID 58879022
[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamic acid
CID 66896767
(5R,8S)-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;hydrochloride
CID 67299295
methyl 4-propanoyloxypyrrolidine-2-carboxylate;hydrochloride
CID 53410499
[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 86636566
cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76605025
N-(2-ethylcyclopropyl)-4-methoxypyrrolidine-2-carboxamide
CID 103833117
trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 56590059

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 58364336) is [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate is CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1)C(=O)NS(C)(=O)=O.
What is the InChIKey of [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate?
The InChIKey is SXSLUBDKYNLFLV-YKLVJOERSA-N. The full InChI is InChI=1S/C14H23N3O6S/c1-4-9-6-14(9,13(20)17-24(3,21)22)16-12(19)11-5-10(7-15-11)23-8(2)18/h9-11,15H,4-7H2,1-3H3,(H,16,19)(H,17,20)/t9-,10-,11+,14?/m1/s1.
What are the key properties of [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate?
[(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 361.42 g/mol, XLogP of -1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[(2R)-2-ethyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58364336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).