benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate

C22H33N3O4 — CID 142425798

IUPACbenzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-20(26)23-18-9-12-25(15-18)19-10-13-24(14-11-19)21(27)28-16-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyGQQYIHXYLOUFKE-SFHVURJKSA-N
MW403.52 g/mol
LogP3.39
Rot. Bonds4

About benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate

benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 142425798) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID142425798
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Namebenzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-20(26)23-18-9-12-25(15-18)19-10-13-24(14-11-19)21(27)28-16-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyGQQYIHXYLOUFKE-SFHVURJKSA-N
XLogP3.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate (CID 142425798) is benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is GQQYIHXYLOUFKE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-22(2,3)29-20(26)23-18-9-12-25(15-18)19-10-13-24(14-11-19)21(27)28-16-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,23,26)/t18-/m0/s1.
What are the key properties of benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate?
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142425798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).