trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid

C11H18N2O5S — CID 125119643

IUPACtrans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)O)CC1
InChIInChI=1S/C11H18N2O5S/c1-19(17,18)13-4-2-3-12(5-6-13)10(14)8-7-9(8)11(15)16/h8-9H,2-7H2,1H3,(H,15,16)/t8-,9-/m1/s1
InChIKeyHBPDKRVQBKADPY-RKDXNWHRSA-N
MW290.34 g/mol
LogP-0.80
Rot. Bonds3

About trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 125119643) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID125119643
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Nametrans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)O)CC1
InChIInChI=1S/C11H18N2O5S/c1-19(17,18)13-4-2-3-12(5-6-13)10(14)8-7-9(8)11(15)16/h8-9H,2-7H2,1H3,(H,15,16)/t8-,9-/m1/s1
InChIKeyHBPDKRVQBKADPY-RKDXNWHRSA-N
XLogP-0.80
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119641
2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 60953415
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514
trans-(1R,2R)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311543
2-(azocane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60792176
(2-aminocyclopropyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 82235812
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone
CID 124890709
cis-(1S,2R)-2-(4-cyclopentylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 114092241
(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 62994328
1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 154877084
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
[2-(pyrrolidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131791

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid (CID 125119643) is trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid is CS(=O)(=O)N1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)O)CC1.
What is the InChIKey of trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is HBPDKRVQBKADPY-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-19(17,18)13-4-2-3-12(5-6-13)10(14)8-7-9(8)11(15)16/h8-9H,2-7H2,1H3,(H,15,16)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125119643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).