tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate

C20H27ClN2O5 — CID 56809137

IUPACtert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(25)22-14-5-7-23(8-6-14)18(24)13-11-15(21)17-16(12-13)26-9-4-10-27-17/h11-12,14H,4-10H2,1-3H3,(H,22,25)
InChIKeyGRGFSWPTKGINHO-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate (PubChem CID 56809137) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
PubChem CID56809137
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Nametert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(25)22-14-5-7-23(8-6-14)18(24)13-11-15(21)17-16(12-13)26-9-4-10-27-17/h11-12,14H,4-10H2,1-3H3,(H,22,25)
InChIKeyGRGFSWPTKGINHO-UHFFFAOYSA-N
XLogP3.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate with MolForge

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78810988
tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
CID 55868992
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 133293163
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 41308575
6-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55407133
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate (CID 56809137) is tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate?
The InChIKey is GRGFSWPTKGINHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(25)22-14-5-7-23(8-6-14)18(24)13-11-15(21)17-16(12-13)26-9-4-10-27-17/h11-12,14H,4-10H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate has a molecular weight of 410.90 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 56809137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).