tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate

C22H33N3O6 — CID 166449818

IUPACtert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCNC(=O)OCc2ccccc2)C(CO)C1
InChIInChI=1S/C22H33N3O6/c1-22(2,3)31-21(29)24-12-13-25(18(14-24)15-26)19(27)10-7-11-23-20(28)30-16-17-8-5-4-6-9-17/h4-6,8-9,18,26H,7,10-16H2,1-3H3,(H,23,28)
InChIKeyZCXRCYMMVVMWCZ-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.13
Rot. Bonds7

About tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate (PubChem CID 166449818) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate
PubChem CID166449818
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCNC(=O)OCc2ccccc2)C(CO)C1
InChIInChI=1S/C22H33N3O6/c1-22(2,3)31-21(29)24-12-13-25(18(14-24)15-26)19(27)10-7-11-23-20(28)30-16-17-8-5-4-6-9-17/h4-6,8-9,18,26H,7,10-16H2,1-3H3,(H,23,28)
InChIKeyZCXRCYMMVVMWCZ-UHFFFAOYSA-N
XLogP2.13
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate
CID 167118845
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CID 118541021
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
CID 167091282
benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate
CID 59176433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate (CID 166449818) is tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCNC(=O)OCc2ccccc2)C(CO)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate?
The InChIKey is ZCXRCYMMVVMWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-22(2,3)31-21(29)24-12-13-25(18(14-24)15-26)19(27)10-7-11-23-20(28)30-16-17-8-5-4-6-9-17/h4-6,8-9,18,26H,7,10-16H2,1-3H3,(H,23,28).
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166449818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).