(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate

C24H38N4O11 — CID 90800301

IUPAC(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate
SMILESCNC1COC(=O)[C@H]2CCC[C@@H](C(=O)OC)N2C1=O.CN[C@@H](COC(=O)[C@H]1CCCC(C(=O)OC)N1)C(=O)O
InChIInChI=1S/C12H20N2O6.C12H18N2O5/c1-13-9(10(15)16)6-20-12(18)8-5-3-4-7(14-8)11(17)19-2;1-13-7-6-19-12(17)9-5-3-4-8(11(16)18-2)14(9)10(7)15/h7-9,13-14H,3-6H2,1-2H3,(H,15,16);7-9,13H,3-6H2,1-2H3/t2*7?,8-,9+/m10/s1
InChIKeyMJPIYHZYQRDOPA-FXRKPVDMSA-N
MW558.59 g/mol
LogP-2.06
Rot. Bonds8

About (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate

(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate (PubChem CID 90800301) has the molecular formula C24H38N4O11 and a molecular weight of 558.59 g/mol. Its IUPAC name is (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate.

Molecular Properties

Compound Name(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate
PubChem CID90800301
Molecular FormulaC24H38N4O11
Molecular Weight558.59 g/mol
Exact Mass558.25
IUPAC Name(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate
SMILESCNC1COC(=O)[C@H]2CCC[C@@H](C(=O)OC)N2C1=O.CN[C@@H](COC(=O)[C@H]1CCCC(C(=O)OC)N1)C(=O)O
InChIInChI=1S/C12H20N2O6.C12H18N2O5/c1-13-9(10(15)16)6-20-12(18)8-5-3-4-7(14-8)11(17)19-2;1-13-7-6-19-12(17)9-5-3-4-8(11(16)18-2)14(9)10(7)15/h7-9,13-14H,3-6H2,1-2H3,(H,15,16);7-9,13H,3-6H2,1-2H3/t2*7?,8-,9+/m10/s1
InChIKeyMJPIYHZYQRDOPA-FXRKPVDMSA-N
XLogP-2.06
TPSA198.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate?
The IUPAC name of (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate (CID 90800301) is (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate.
What is the SMILES notation for (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate?
The canonical SMILES for (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate is CNC1COC(=O)[C@H]2CCC[C@@H](C(=O)OC)N2C1=O.CN[C@@H](COC(=O)[C@H]1CCCC(C(=O)OC)N1)C(=O)O.
What is the InChIKey of (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate?
The InChIKey is MJPIYHZYQRDOPA-FXRKPVDMSA-N. The full InChI is InChI=1S/C12H20N2O6.C12H18N2O5/c1-13-9(10(15)16)6-20-12(18)8-5-3-4-7(14-8)11(17)19-2;1-13-7-6-19-12(17)9-5-3-4-8(11(16)18-2)14(9)10(7)15/h7-9,13-14H,3-6H2,1-2H3,(H,15,16);7-9,13H,3-6H2,1-2H3/t2*7?,8-,9+/m10/s1.
What are the key properties of (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate?
(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate has a molecular weight of 558.59 g/mol, XLogP of -2.06, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-(methylamino)propanoic acid;methyl (7S,10aR)-4-(methylamino)-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate is sourced from PubChem (CID 90800301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).