tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C27H39N3O3 — CID 58018466

IUPACtert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESC/C=C/c1c(N2CCCCC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C27H39N3O3/c1-5-9-22-24(29-16-7-6-8-17-29)13-11-21-23(28-33-25(21)22)12-10-20-14-18-30(19-15-20)26(31)32-27(2,3)4/h5,9,11,13,20H,6-8,10,12,14-19H2,1-4H3/b9-5+
InChIKeyNRBGWOFBIBWRKS-WEVVVXLNSA-N
MW453.63 g/mol
LogP6.43
Rot. Bonds5

About tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018466) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID58018466
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Nametert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESC/C=C/c1c(N2CCCCC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C27H39N3O3/c1-5-9-22-24(29-16-7-6-8-17-29)13-11-21-23(28-33-25(21)22)12-10-20-14-18-30(19-15-20)26(31)32-27(2,3)4/h5,9,11,13,20H,6-8,10,12,14-19H2,1-4H3/b9-5+
InChIKeyNRBGWOFBIBWRKS-WEVVVXLNSA-N
XLogP6.43
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018627
tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
CID 58019017
tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene
CID 143570526
tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
CID 68922233
tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018968
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018377
tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68916795
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018658
tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920129
tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924966
tert-butyl 4-[2-[7-methyl-6-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924018
CID 89127176
CID 89127176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018466) is tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is C/C=C/c1c(N2CCCCC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.
What is the InChIKey of tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is NRBGWOFBIBWRKS-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-5-9-22-24(29-16-7-6-8-17-29)13-11-21-23(28-33-25(21)22)12-10-20-14-18-30(19-15-20)26(31)32-27(2,3)4/h5,9,11,13,20H,6-8,10,12,14-19H2,1-4H3/b9-5+.
What are the key properties of tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 453.63 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).