tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate

C22H34N4O3 — CID 75439066

IUPACtert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C22H34N4O3/c1-17-16-25(21(28)29-22(2,3)4)14-15-26(17)20(27)23-18-10-6-7-11-19(18)24-12-8-5-9-13-24/h6-7,10-11,17H,5,8-9,12-16H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyYFDLKDAMCSNCLB-KRWDZBQOSA-N
MW402.54 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 75439066) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate
PubChem CID75439066
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nametert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C22H34N4O3/c1-17-16-25(21(28)29-22(2,3)4)14-15-26(17)20(27)23-18-10-6-7-11-19(18)24-12-8-5-9-13-24/h6-7,10-11,17H,5,8-9,12-16H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyYFDLKDAMCSNCLB-KRWDZBQOSA-N
XLogP4.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]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 (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429765
tert-butyl (3S)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429766
tert-butyl (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
tert-butyl 4-[(4-bromo-3-fluoro-2-methylphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171906320
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321
tert-butyl N-[4-oxo-4-(2-piperidin-1-ylanilino)butyl]carbamate
CID 60620853
tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 71906472
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
trans-(1R,2R)-N-[2-(azepan-1-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 51931889
tert-butyl 3-methyl-4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 155539086
2-methoxy-2-methyl-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 103028843
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate (CID 75439066) is tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccccc1N1CCCCC1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is YFDLKDAMCSNCLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-17-16-25(21(28)29-22(2,3)4)14-15-26(17)20(27)23-18-10-6-7-11-19(18)24-12-8-5-9-13-24/h6-7,10-11,17H,5,8-9,12-16H2,1-4H3,(H,23,27)/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 75439066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).