tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate

C23H37N3O2 — CID 124856910

IUPACtert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN([C@H]2CCN(CCc3ccccc3)C2)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O2/c1-18-16-26(22(27)28-23(3,4)5)19(2)15-25(18)21-12-14-24(17-21)13-11-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3/t18-,19-,21+/m1/s1
InChIKeyVGIRGANCIPHTAP-SBHAEUEKSA-N
MW387.57 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate

tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 124856910) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID124856910
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Nametert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN([C@H]2CCN(CCc3ccccc3)C2)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O2/c1-18-16-26(22(27)28-23(3,4)5)19(2)15-25(18)21-12-14-24(17-21)13-11-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3/t18-,19-,21+/m1/s1
InChIKeyVGIRGANCIPHTAP-SBHAEUEKSA-N
XLogP3.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-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

tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 75451802
tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
CID 107237024
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 70981690
N-[(3S,4R)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 167098946
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate (CID 124856910) is tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate is C[C@@H]1CN([C@H]2CCN(CCc3ccccc3)C2)[C@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is VGIRGANCIPHTAP-SBHAEUEKSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-18-16-26(22(27)28-23(3,4)5)19(2)15-25(18)21-12-14-24(17-21)13-11-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3/t18-,19-,21+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 387.57 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 124856910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).