tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate

C21H32N2O5 — CID 22894079

IUPACtert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCCO)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-19(25)22-13-10-18(11-14-22)23(12-7-15-24)20(26)27-16-17-8-5-4-6-9-17/h4-6,8-9,18,24H,7,10-16H2,1-3H3
InChIKeyYMCLWPATCONSFU-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate (PubChem CID 22894079) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
PubChem CID22894079
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nametert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCCO)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-19(25)22-13-10-18(11-14-22)23(12-7-15-24)20(26)27-16-17-8-5-4-6-9-17/h4-6,8-9,18,24H,7,10-16H2,1-3H3
InChIKeyYMCLWPATCONSFU-UHFFFAOYSA-N
XLogP3.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate
CID 171523856
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate (CID 22894079) is tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCCO)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate?
The InChIKey is YMCLWPATCONSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-21(2,3)28-19(25)22-13-10-18(11-14-22)23(12-7-15-24)20(26)27-16-17-8-5-4-6-9-17/h4-6,8-9,18,24H,7,10-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 22894079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).