tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate

C21H30N2O4 — CID 11111561

IUPACtert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]1C[C@@H]2NCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-19(24)23-15-11-14(22-12-13-9-7-6-8-10-13)16(23)18-17(15)25-21(4,5)26-18/h6-10,14-18,22H,11-12H2,1-5H3/t14-,15-,16+,17-,18+/m0/s1
InChIKeyUWMSWGINZYIGGZ-IECFSIQFSA-N
MW374.48 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate

tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate (PubChem CID 11111561) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
PubChem CID11111561
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]1C[C@@H]2NCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-19(24)23-15-11-14(22-12-13-9-7-6-8-10-13)16(23)18-17(15)25-21(4,5)26-18/h6-10,14-18,22H,11-12H2,1-5H3/t14-,15-,16+,17-,18+/m0/s1
InChIKeyUWMSWGINZYIGGZ-IECFSIQFSA-N
XLogP3.06
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate with MolForge

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Related Compounds

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CID 146439320
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CID 11337024
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CID 175247573
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
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5-O-benzyl 3-O-tert-butyl (3aS,6R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 10574150
tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 56934619
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
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CID 50896317

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The IUPAC name of tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate (CID 11111561) is tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate is CC(C)(C)OC(=O)N1[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H]1C[C@@H]2NCc1ccccc1.
What is the InChIKey of tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The InChIKey is UWMSWGINZYIGGZ-IECFSIQFSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-20(2,3)27-19(24)23-15-11-14(22-12-13-9-7-6-8-10-13)16(23)18-17(15)25-21(4,5)26-18/h6-10,14-18,22H,11-12H2,1-5H3/t14-,15-,16+,17-,18+/m0/s1.
What are the key properties of tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,6R,7R,8S)-8-(benzylamino)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate is sourced from PubChem (CID 11111561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).