[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate

C19H22Cl2N2O3 — CID 8519254

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESC[C@H](OC(=O)C1C2CC3CC(C2)CC1C3)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2N2O3/c1-9(18(24)23-17-15(21)7-14(20)8-22-17)26-19(25)16-12-3-10-2-11(5-12)6-13(16)4-10/h7-13,16H,2-6H2,1H3,(H,22,23,24)/t9-,10?,11?,12?,13?,16?/m0/s1
InChIKeyWYANOUVJDDNOJT-VWUFODHCSA-N
MW397.30 g/mol
LogP4.33
Rot. Bonds4

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate (PubChem CID 8519254) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate
PubChem CID8519254
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESC[C@H](OC(=O)C1C2CC3CC(C2)CC1C3)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2N2O3/c1-9(18(24)23-17-15(21)7-14(20)8-22-17)26-19(25)16-12-3-10-2-11(5-12)6-13(16)4-10/h7-13,16H,2-6H2,1H3,(H,22,23,24)/t9-,10?,11?,12?,13?,16?/m0/s1
InChIKeyWYANOUVJDDNOJT-VWUFODHCSA-N
XLogP4.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98433231
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 41152286
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 4257149
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 3879037
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
2-chloro-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 4583439
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 41296971
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065769
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 41295207

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate (CID 8519254) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate is C[C@H](OC(=O)C1C2CC3CC(C2)CC1C3)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate?
The InChIKey is WYANOUVJDDNOJT-VWUFODHCSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c1-9(18(24)23-17-15(21)7-14(20)8-22-17)26-19(25)16-12-3-10-2-11(5-12)6-13(16)4-10/h7-13,16H,2-6H2,1H3,(H,22,23,24)/t9-,10?,11?,12?,13?,16?/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate has a molecular weight of 397.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate is sourced from PubChem (CID 8519254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).