methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate

C18H25NO4 — CID 122202805

IUPACmethyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate
SMILESCOC(=O)N1CC[C@H]2[C@@H](C1)C[C@]13C(=O)C[C@H](C)C[C@H]1CC(=O)[C@H]23
InChIInChI=1S/C18H25NO4/c1-10-5-12-7-14(20)16-13-3-4-19(17(22)23-2)9-11(13)8-18(12,16)15(21)6-10/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13+,16+,18-/m1/s1
InChIKeyNAQLRTPRRICJFJ-PAGALFLBSA-N
MW319.40 g/mol
LogP2.29
Rot. Bonds

About methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate

methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate (PubChem CID 122202805) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate
PubChem CID122202805
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate
SMILESCOC(=O)N1CC[C@H]2[C@@H](C1)C[C@]13C(=O)C[C@H](C)C[C@H]1CC(=O)[C@H]23
InChIInChI=1S/C18H25NO4/c1-10-5-12-7-14(20)16-13-3-4-19(17(22)23-2)9-11(13)8-18(12,16)15(21)6-10/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13+,16+,18-/m1/s1
InChIKeyNAQLRTPRRICJFJ-PAGALFLBSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135025003
(1S,3R,8R,9R,12S,14R,16R)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one
CID 162963749
methyl 3-piperidin-4-ylpyrrolidine-1-carboxylate
CID 115269595
methyl 4-amino-3,3-dimethylpiperidine-1-carboxylate
CID 115269783
methyl 3-carbamoylpyrrolidine-1-carboxylate
CID 103623470
methyl 3,4-dihydroxypiperidine-1-carboxylate
CID 12575843
methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 130815114
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl 3-ethyl-5-methylpiperidine-1-carboxylate
CID 172601898
methyl (1S,6S)-7,7-dibromo-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 130758105
methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134346989

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate?
The IUPAC name of methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate (CID 122202805) is methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate is COC(=O)N1CC[C@H]2[C@@H](C1)C[C@]13C(=O)C[C@H](C)C[C@H]1CC(=O)[C@H]23.
What is the InChIKey of methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate?
The InChIKey is NAQLRTPRRICJFJ-PAGALFLBSA-N. The full InChI is InChI=1S/C18H25NO4/c1-10-5-12-7-14(20)16-13-3-4-19(17(22)23-2)9-11(13)8-18(12,16)15(21)6-10/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13+,16+,18-/m1/s1.
What are the key properties of methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate?
methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,8S,9R,12S,14R)-14-methyl-10,16-dioxo-5-azatetracyclo[7.7.0.01,12.03,8]hexadecane-5-carboxylate is sourced from PubChem (CID 122202805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).