benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate

C23H27FN2O4 — CID 155190220

IUPACbenzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
SMILESC[C@@]1(F)CCCN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H27FN2O4/c1-23(24)13-8-14-26(22(28)30-17-19-11-6-3-7-12-19)15-20(23)25-21(27)29-16-18-9-4-2-5-10-18/h2-7,9-12,20H,8,13-17H2,1H3,(H,25,27)/t20-,23-/m1/s1
InChIKeyGVFBPVOWMIOQSE-NFBKMPQASA-N
MW414.48 g/mol
LogP4.44
Rot. Bonds5

About benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate

benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate (PubChem CID 155190220) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
PubChem CID155190220
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Namebenzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
SMILESC[C@@]1(F)CCCN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H27FN2O4/c1-23(24)13-8-14-26(22(28)30-17-19-11-6-3-7-12-19)15-20(23)25-21(27)29-16-18-9-4-2-5-10-18/h2-7,9-12,20H,8,13-17H2,1H3,(H,25,27)/t20-,23-/m1/s1
InChIKeyGVFBPVOWMIOQSE-NFBKMPQASA-N
XLogP4.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622775
benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate
CID 155145583
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
benzyl (3R,4S)-3-fluoro-4-methoxy-4-methylpiperidine-1-carboxylate
CID 90183765
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate
CID 59142715

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate (CID 155190220) is benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate is C[C@@]1(F)CCCN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The InChIKey is GVFBPVOWMIOQSE-NFBKMPQASA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-23(24)13-8-14-26(22(28)30-17-19-11-6-3-7-12-19)15-20(23)25-21(27)29-16-18-9-4-2-5-10-18/h2-7,9-12,20H,8,13-17H2,1H3,(H,25,27)/t20-,23-/m1/s1.
What are the key properties of benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate is sourced from PubChem (CID 155190220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).