benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate

C25H31N3O6 — CID 155145518

IUPACbenzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
SMILESCON(C)C(=O)C1CCCN(C(=O)OCc2ccccc2)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H31N3O6/c1-27(32-2)23(29)21-14-9-15-28(25(31)34-18-20-12-7-4-8-13-20)16-22(21)26-24(30)33-17-19-10-5-3-6-11-19/h3-8,10-13,21-22H,9,14-18H2,1-2H3,(H,26,30)
InChIKeyZEAGUZKMYMVFNB-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.35
Rot. Bonds7

About benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate

benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate (PubChem CID 155145518) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
PubChem CID155145518
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Namebenzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
SMILESCON(C)C(=O)C1CCCN(C(=O)OCc2ccccc2)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H31N3O6/c1-27(32-2)23(29)21-14-9-15-28(25(31)34-18-20-12-7-4-8-13-20)16-22(21)26-24(30)33-17-19-10-5-3-6-11-19/h3-8,10-13,21-22H,9,14-18H2,1-2H3,(H,26,30)
InChIKeyZEAGUZKMYMVFNB-UHFFFAOYSA-N
XLogP3.35
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622775
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155190220

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The IUPAC name of benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate (CID 155145518) is benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The canonical SMILES for benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate is CON(C)C(=O)C1CCCN(C(=O)OCc2ccccc2)CC1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The InChIKey is ZEAGUZKMYMVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-27(32-2)23(29)21-14-9-15-28(25(31)34-18-20-12-7-4-8-13-20)16-22(21)26-24(30)33-17-19-10-5-3-6-11-19/h3-8,10-13,21-22H,9,14-18H2,1-2H3,(H,26,30).
What are the key properties of benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate is sourced from PubChem (CID 155145518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).