trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C13H15ClN2O3 — CID 7777961

IUPACtrans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H15ClN2O3/c1-7-5-10(7)13(18)19-8(2)12(17)16-11-4-3-9(14)6-15-11/h3-4,6-8,10H,5H2,1-2H3,(H,15,16,17)/t7-,8+,10-/m1/s1
InChIKeyDNXDFSNQTGYGEE-KHQFGBGNSA-N
MW282.73 g/mol
LogP2.26
Rot. Bonds4

About trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7777961) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7777961
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Nametrans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H15ClN2O3/c1-7-5-10(7)13(18)19-8(2)12(17)16-11-4-3-9(14)6-15-11/h3-4,6-8,10H,5H2,1-2H3,(H,15,16,17)/t7-,8+,10-/m1/s1
InChIKeyDNXDFSNQTGYGEE-KHQFGBGNSA-N
XLogP2.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cis-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7777965
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932488
trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776677
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868011
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643971
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3000043
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477460
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821819
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846015
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 27057001

Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 7777961) is trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is DNXDFSNQTGYGEE-KHQFGBGNSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-7-5-10(7)13(18)19-8(2)12(17)16-11-4-3-9(14)6-15-11/h3-4,6-8,10H,5H2,1-2H3,(H,15,16,17)/t7-,8+,10-/m1/s1.
What are the key properties of trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 282.73 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7777961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).