benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate

C25H36N2O5 — CID 67345539

IUPACbenzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate
SMILESCC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H36N2O5/c1-19(28)32-18-25(2,3)23(29)27(21-12-8-5-9-13-21)22-14-15-26(16-22)24(30)31-17-20-10-6-4-7-11-20/h4,6-7,10-11,21-22H,5,8-9,12-18H2,1-3H3/t22-/m0/s1
InChIKeyPHJLQWWHSXWOMF-QFIPXVFZSA-N
MW444.57 g/mol
LogP4.15
Rot. Bonds7

About benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate

benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate (PubChem CID 67345539) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate
PubChem CID67345539
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Namebenzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate
SMILESCC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H36N2O5/c1-19(28)32-18-25(2,3)23(29)27(21-12-8-5-9-13-21)22-14-15-26(16-22)24(30)31-17-20-10-6-4-7-11-20/h4,6-7,10-11,21-22H,5,8-9,12-18H2,1-3H3/t22-/m0/s1
InChIKeyPHJLQWWHSXWOMF-QFIPXVFZSA-N
XLogP4.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate (CID 67345539) is benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate is CC(=O)OCC(C)(C)C(=O)N(C1CCCCC1)[C@H]1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate?
The InChIKey is PHJLQWWHSXWOMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-19(28)32-18-25(2,3)23(29)27(21-12-8-5-9-13-21)22-14-15-26(16-22)24(30)31-17-20-10-6-4-7-11-20/h4,6-7,10-11,21-22H,5,8-9,12-18H2,1-3H3/t22-/m0/s1.
What are the key properties of benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate?
benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(3-acetyloxy-2,2-dimethylpropanoyl)-cyclohexylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67345539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).