methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate

C18H29NO4 — CID 135014534

IUPACmethyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
SMILESCCCC1ON2C(O[C@@H]3C2C2CCC3(C)C2(C)C)C1C(=O)OC
InChIInChI=1S/C18H29NO4/c1-6-7-11-12(16(20)21-5)15-19(23-11)13-10-8-9-18(4,14(13)22-15)17(10,2)3/h10-15H,6-9H2,1-5H3/t10?,11?,12?,13?,14-,15?,18?/m1/s1
InChIKeyNNLXGFHYYKFJOQ-KPFUBPHDSA-N
MW323.43 g/mol
LogP2.74
Rot. Bonds3

About methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate

methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate (PubChem CID 135014534) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
PubChem CID135014534
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namemethyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
SMILESCCCC1ON2C(O[C@@H]3C2C2CCC3(C)C2(C)C)C1C(=O)OC
InChIInChI=1S/C18H29NO4/c1-6-7-11-12(16(20)21-5)15-19(23-11)13-10-8-9-18(4,14(13)22-15)17(10,2)3/h10-15H,6-9H2,1-5H3/t10?,11?,12?,13?,14-,15?,18?/m1/s1
InChIKeyNNLXGFHYYKFJOQ-KPFUBPHDSA-N
XLogP2.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The IUPAC name of methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate (CID 135014534) is methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate.
What is the SMILES notation for methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The canonical SMILES for methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate is CCCC1ON2C(O[C@@H]3C2C2CCC3(C)C2(C)C)C1C(=O)OC.
What is the InChIKey of methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The InChIKey is NNLXGFHYYKFJOQ-KPFUBPHDSA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-7-11-12(16(20)21-5)15-19(23-11)13-10-8-9-18(4,14(13)22-15)17(10,2)3/h10-15H,6-9H2,1-5H3/t10?,11?,12?,13?,14-,15?,18?/m1/s1.
What are the key properties of methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate is sourced from PubChem (CID 135014534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).