tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate

C15H29NO3 — CID 170031405

IUPACtert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
SMILESCCCC1CC[C@@H](C)N(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C15H29NO3/c1-6-7-12-9-8-11(2)16(10-13(12)17)14(18)19-15(3,4)5/h11-13,17H,6-10H2,1-5H3/t11-,12?,13?/m1/s1
InChIKeyNYCGWOYKZOWWDV-PNESKVBLSA-N
MW271.40 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate

tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate (PubChem CID 170031405) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
PubChem CID170031405
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
SMILESCCCC1CC[C@@H](C)N(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C15H29NO3/c1-6-7-12-9-8-11(2)16(10-13(12)17)14(18)19-15(3,4)5/h11-13,17H,6-10H2,1-5H3/t11-,12?,13?/m1/s1
InChIKeyNYCGWOYKZOWWDV-PNESKVBLSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
tert-butyl 2-methyl-5-propylpiperazine-1-carboxylate
CID 134791338
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
CID 124680509
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
CID 130927966
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate (CID 170031405) is tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate is CCCC1CC[C@@H](C)N(C(=O)OC(C)(C)C)CC1O.
What is the InChIKey of tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate?
The InChIKey is NYCGWOYKZOWWDV-PNESKVBLSA-N. The full InChI is InChI=1S/C15H29NO3/c1-6-7-12-9-8-11(2)16(10-13(12)17)14(18)19-15(3,4)5/h11-13,17H,6-10H2,1-5H3/t11-,12?,13?/m1/s1.
What are the key properties of tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate?
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate is sourced from PubChem (CID 170031405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).