methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C21H31NO2 — CID 15516513

IUPACmethyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(N)c3CC[C@@H]12
InChIInChI=1S/C21H31NO2/c1-13(2)14-7-9-16-15(18(14)22)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24-5/h7,9,13,17H,6,8,10-12,22H2,1-5H3/t17-,20-,21-/m1/s1
InChIKeyOKRBPPDJPDGGCD-DUXKGJEZSA-N
MW329.48 g/mol
LogP4.58
Rot. Bonds2

About methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 15516513) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID15516513
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Namemethyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(N)c3CC[C@@H]12
InChIInChI=1S/C21H31NO2/c1-13(2)14-7-9-16-15(18(14)22)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24-5/h7,9,13,17H,6,8,10-12,22H2,1-5H3/t17-,20-,21-/m1/s1
InChIKeyOKRBPPDJPDGGCD-DUXKGJEZSA-N
XLogP4.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,4aS,10aR)-1,4a-dimethyl-6-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 21629270
methyl (1R,4aS,10aR)-1,4a-dimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 21629271
(1R,4aS,10aR)-6-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580584
(1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580585
(1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580587
Ethyl 4-(4-aminophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 53238351
methyl (1R,4aS,10aR)-8-[(2-chloroacetyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 145954374
Ethyl 2-(2-amino-3,6-ditert-butylphenyl)-2,2-difluoroacetate
CID 140207177
(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146242393
(2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 146242394
methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
CID 160513157
[(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate
CID 160513158

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 15516513) is methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(N)c3CC[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is OKRBPPDJPDGGCD-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H31NO2/c1-13(2)14-7-9-16-15(18(14)22)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24-5/h7,9,13,17H,6,8,10-12,22H2,1-5H3/t17-,20-,21-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-8-amino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 15516513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).