methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate

C12H15ClN2O2S — CID 79655839

IUPACmethyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(Sc2ncccc2Cl)C1
InChIInChI=1S/C12H15ClN2O2S/c1-17-11(16)12(14)5-4-8(7-12)18-10-9(13)3-2-6-15-10/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyKZERJTWECSZVFT-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.25
Rot. Bonds3

About methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate

methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate (PubChem CID 79655839) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate
PubChem CID79655839
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Namemethyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(Sc2ncccc2Cl)C1
InChIInChI=1S/C12H15ClN2O2S/c1-17-11(16)12(14)5-4-8(7-12)18-10-9(13)3-2-6-15-10/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyKZERJTWECSZVFT-UHFFFAOYSA-N
XLogP2.25
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate (CID 79655839) is methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate is COC(=O)C1(N)CCC(Sc2ncccc2Cl)C1.
What is the InChIKey of methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate?
The InChIKey is KZERJTWECSZVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-17-11(16)12(14)5-4-8(7-12)18-10-9(13)3-2-6-15-10/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate?
methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate has a molecular weight of 286.78 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79655839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).