methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate

C19H32N2O4 — CID 135014884

IUPACmethyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate
SMILESCOC(=O)C[C@H](N)C1C2OC3[C@H](C4CCC3(C)C4(C)C)N2OC1(C)C
InChIInChI=1S/C19H32N2O4/c1-17(2)10-7-8-19(17,5)15-14(10)21-16(24-15)13(18(3,4)25-21)11(20)9-12(22)23-6/h10-11,13-16H,7-9,20H2,1-6H3/t10?,11-,13?,14-,15?,16?,19?/m0/s1
InChIKeyJNUZCTBUKJGDIR-SNJOYOLTSA-N
MW352.48 g/mol
LogP2.07
Rot. Bonds3

About methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate

methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate (PubChem CID 135014884) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate
PubChem CID135014884
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Namemethyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate
SMILESCOC(=O)C[C@H](N)C1C2OC3[C@H](C4CCC3(C)C4(C)C)N2OC1(C)C
InChIInChI=1S/C19H32N2O4/c1-17(2)10-7-8-19(17,5)15-14(10)21-16(24-15)13(18(3,4)25-21)11(20)9-12(22)23-6/h10-11,13-16H,7-9,20H2,1-6H3/t10?,11-,13?,14-,15?,16?,19?/m0/s1
InChIKeyJNUZCTBUKJGDIR-SNJOYOLTSA-N
XLogP2.07
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate?
The IUPAC name of methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate (CID 135014884) is methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate is COC(=O)C[C@H](N)C1C2OC3[C@H](C4CCC3(C)C4(C)C)N2OC1(C)C.
What is the InChIKey of methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate?
The InChIKey is JNUZCTBUKJGDIR-SNJOYOLTSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-17(2)10-7-8-19(17,5)15-14(10)21-16(24-15)13(18(3,4)25-21)11(20)9-12(22)23-6/h10-11,13-16H,7-9,20H2,1-6H3/t10?,11-,13?,14-,15?,16?,19?/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate?
methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate has a molecular weight of 352.48 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[(2S)-5,5,10,13,13-pentamethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate is sourced from PubChem (CID 135014884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).