tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate

C22H35N3O5 — CID 167118845

IUPACtert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)OCc2ccccc2)C(CCO)C1
InChIInChI=1S/C22H35N3O5/c1-22(2,3)30-21(28)25-14-13-24(19(16-25)10-15-26)12-7-11-23-20(27)29-17-18-8-5-4-6-9-18/h4-6,8-9,19,26H,7,10-17H2,1-3H3,(H,23,27)
InChIKeyNUPVLNNTGRRZPY-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.61
Rot. Bonds8

About tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate

tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate (PubChem CID 167118845) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate
PubChem CID167118845
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nametert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)OCc2ccccc2)C(CCO)C1
InChIInChI=1S/C22H35N3O5/c1-22(2,3)30-21(28)25-14-13-24(19(16-25)10-15-26)12-7-11-23-20(27)29-17-18-8-5-4-6-9-18/h4-6,8-9,19,26H,7,10-17H2,1-3H3,(H,23,27)
InChIKeyNUPVLNNTGRRZPY-UHFFFAOYSA-N
XLogP2.61
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.61
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-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate
CID 166449818
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
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
tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
CID 167091282
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 167020893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate (CID 167118845) is tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)OCc2ccccc2)C(CCO)C1.
What is the InChIKey of tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate?
The InChIKey is NUPVLNNTGRRZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-22(2,3)30-21(28)25-14-13-24(19(16-25)10-15-26)12-7-11-23-20(27)29-17-18-8-5-4-6-9-18/h4-6,8-9,19,26H,7,10-17H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate?
tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 167118845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).