tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate

C18H27NO3 — CID 21106393

IUPACtert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1C(O)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-18(2,3)22-17(21)19-13-9-5-8-12-15(19)16(20)14-10-6-4-7-11-14/h4,6-7,10-11,15-16,20H,5,8-9,12-13H2,1-3H3
InChIKeySPWDPWFRLDBQRJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate

tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate (PubChem CID 21106393) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
PubChem CID21106393
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1C(O)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-18(2,3)22-17(21)19-13-9-5-8-12-15(19)16(20)14-10-6-4-7-11-14/h4,6-7,10-11,15-16,20H,5,8-9,12-13H2,1-3H3
InChIKeySPWDPWFRLDBQRJ-UHFFFAOYSA-N
XLogP3.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
CID 145006153
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate
CID 145214070
tert-butyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]piperidine-1-carboxylate
CID 102268021
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate (CID 21106393) is tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1C(O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate?
The InChIKey is SPWDPWFRLDBQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2,3)22-17(21)19-13-9-5-8-12-15(19)16(20)14-10-6-4-7-11-14/h4,6-7,10-11,15-16,20H,5,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate?
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate is sourced from PubChem (CID 21106393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).