methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate

C19H32N2O4 — CID 135014444

IUPACmethyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate
SMILESCOC(=O)[C@H](C)C(N)C1C(C)ON2C1O[C@@H]1C2C2CCC1(C)C2(C)C
InChIInChI=1S/C19H32N2O4/c1-9(17(22)23-6)13(20)12-10(2)25-21-14-11-7-8-19(5,18(11,3)4)15(14)24-16(12)21/h9-16H,7-8,20H2,1-6H3/t9-,10?,11?,12?,13?,14?,15-,16?,19?/m1/s1
InChIKeyCICIPFGZICZRBC-JNDJBJDWSA-N
MW352.48 g/mol
LogP1.92
Rot. Bonds3

About methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate

methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate (PubChem CID 135014444) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate
PubChem CID135014444
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Namemethyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate
SMILESCOC(=O)[C@H](C)C(N)C1C(C)ON2C1O[C@@H]1C2C2CCC1(C)C2(C)C
InChIInChI=1S/C19H32N2O4/c1-9(17(22)23-6)13(20)12-10(2)25-21-14-11-7-8-19(5,18(11,3)4)15(14)24-16(12)21/h9-16H,7-8,20H2,1-6H3/t9-,10?,11?,12?,13?,14?,15-,16?,19?/m1/s1
InChIKeyCICIPFGZICZRBC-JNDJBJDWSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-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 (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate?
The IUPAC name of methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate (CID 135014444) is methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate.
What is the SMILES notation for methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate?
The canonical SMILES for methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate is COC(=O)[C@H](C)C(N)C1C(C)ON2C1O[C@@H]1C2C2CCC1(C)C2(C)C.
What is the InChIKey of methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate?
The InChIKey is CICIPFGZICZRBC-JNDJBJDWSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-9(17(22)23-6)13(20)12-10(2)25-21-14-11-7-8-19(5,18(11,3)4)15(14)24-16(12)21/h9-16H,7-8,20H2,1-6H3/t9-,10?,11?,12?,13?,14?,15-,16?,19?/m1/s1.
What are the key properties of methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate?
methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-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 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-amino-2-methyl-3-[(9S)-5,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]propanoate is sourced from PubChem (CID 135014444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).