methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate

C19H28N2O2 — CID 90916506

IUPACmethyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
SMILESCCCNC[C@]1(N)[C@@H]2CC[C@H]1Cc1ccc(C(=O)OC)cc1C2
InChIInChI=1S/C19H28N2O2/c1-3-8-21-12-19(20)16-6-7-17(19)11-15-9-14(18(22)23-2)5-4-13(15)10-16/h4-5,9,16-17,21H,3,6-8,10-12,20H2,1-2H3/t16-,17+,19+/m0/s1
InChIKeyMIOUGVBNABRPBR-YQVWRLOYSA-N
MW316.45 g/mol
LogP2.30
Rot. Bonds5

About methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate

methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate (PubChem CID 90916506) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
PubChem CID90916506
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Namemethyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
SMILESCCCNC[C@]1(N)[C@@H]2CC[C@H]1Cc1ccc(C(=O)OC)cc1C2
InChIInChI=1S/C19H28N2O2/c1-3-8-21-12-19(20)16-6-7-17(19)11-15-9-14(18(22)23-2)5-4-13(15)10-16/h4-5,9,16-17,21H,3,6-8,10-12,20H2,1-2H3/t16-,17+,19+/m0/s1
InChIKeyMIOUGVBNABRPBR-YQVWRLOYSA-N
XLogP2.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
CID 58631466
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
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methyl 2-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 91608162
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
methyl 2-propyl-1,2,3,4-tetrahydroquinoline-7-carboxylate
CID 86099354
6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 71383857
ethyl (E)-3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methylprop-2-enoate;methyl (1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-carboxylate
CID 161055118
methyl (1R,10S)-13-tert-butylsulfonyliminotricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
CID 71121114
methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate
CID 83219818
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
ethyl 7-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386054

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The IUPAC name of methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate (CID 90916506) is methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate.
What is the SMILES notation for methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The canonical SMILES for methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate is CCCNC[C@]1(N)[C@@H]2CC[C@H]1Cc1ccc(C(=O)OC)cc1C2.
What is the InChIKey of methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The InChIKey is MIOUGVBNABRPBR-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-3-8-21-12-19(20)16-6-7-17(19)11-15-9-14(18(22)23-2)5-4-13(15)10-16/h4-5,9,16-17,21H,3,6-8,10-12,20H2,1-2H3/t16-,17+,19+/m0/s1.
What are the key properties of methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S,13R)-13-amino-13-(propylaminomethyl)tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate is sourced from PubChem (CID 90916506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).