tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C22H27NO4 — CID 172861521

IUPACtert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2O[C@H](COCc2ccccc2)C1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-13-18-11-7-8-12-20(18)26-19(14-23)16-25-15-17-9-5-4-6-10-17/h4-12,19H,13-16H2,1-3H3/t19-/m0/s1
InChIKeyZKMLTUYPDTXVLA-IBGZPJMESA-N
MW369.46 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 172861521) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID172861521
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2O[C@H](COCc2ccccc2)C1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-13-18-11-7-8-12-20(18)26-19(14-23)16-25-15-17-9-5-4-6-10-17/h4-12,19H,13-16H2,1-3H3/t19-/m0/s1
InChIKeyZKMLTUYPDTXVLA-IBGZPJMESA-N
XLogP4.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl (2S)-6-hydroxy-2-(phenylmethoxymethyl)-6-(pyridin-2-ylmethyl)-1,4-oxazepane-4-carboxylate
CID 171841230
tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 25178003
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
(2S,6R)-2-(2-hydroxypropan-2-yl)-6-(phenylmethoxymethyl)morpholine-4-carboxylic acid
CID 118306605
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate
CID 118366754

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 172861521) is tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2O[C@H](COCc2ccccc2)C1.
What is the InChIKey of tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is ZKMLTUYPDTXVLA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-13-18-11-7-8-12-20(18)26-19(14-23)16-25-15-17-9-5-4-6-10-17/h4-12,19H,13-16H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 172861521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).