ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate

C17H31NO5 — CID 171364155

IUPACditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate
SMILESCOC1[C@H](C(=O)OC(C)(C)C)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-16(2,3)22-14(19)12-10-8-9-11-18(13(12)21-7)15(20)23-17(4,5)6/h12-13H,8-11H2,1-7H3/t12-,13?/m1/s1
InChIKeySAPPLSJZMUDYKF-PZORYLMUSA-N
MW329.44 g/mol
LogP3.34
Rot. Bonds2

About ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate

ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate (PubChem CID 171364155) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate
PubChem CID171364155
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nameditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate
SMILESCOC1[C@H](C(=O)OC(C)(C)C)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-16(2,3)22-14(19)12-10-8-9-11-18(13(12)21-7)15(20)23-17(4,5)6/h12-13H,8-11H2,1-7H3/t12-,13?/m1/s1
InChIKeySAPPLSJZMUDYKF-PZORYLMUSA-N
XLogP3.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
1-O-tert-butyl 3-O-methyl 2-methylpiperidine-1,3-dicarboxylate
CID 90404337
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10704682
tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;methanol
CID 66592390
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate (CID 171364155) is ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate is COC1[C@H](C(=O)OC(C)(C)C)CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate?
The InChIKey is SAPPLSJZMUDYKF-PZORYLMUSA-N. The full InChI is InChI=1S/C17H31NO5/c1-16(2,3)22-14(19)12-10-8-9-11-18(13(12)21-7)15(20)23-17(4,5)6/h12-13H,8-11H2,1-7H3/t12-,13?/m1/s1.
What are the key properties of ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate?
ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3R)-2-methoxyazepane-1,3-dicarboxylate is sourced from PubChem (CID 171364155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).