tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C24H37N3O5 — CID 153344422

IUPACtert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)CC1
InChIInChI=1S/C24H37N3O5/c1-23(2,3)31-21(28)25-16-17-9-11-26(12-10-17)18-7-8-20-19(15-18)27(13-14-30-20)22(29)32-24(4,5)6/h7-8,15,17H,9-14,16H2,1-6H3,(H,25,28)
InChIKeyTZSRFYJVGSNZNW-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 153344422) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID153344422
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Nametert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)CC1
InChIInChI=1S/C24H37N3O5/c1-23(2,3)31-21(28)25-16-17-9-11-26(12-10-17)18-7-8-20-19(15-18)27(13-14-30-20)22(29)32-24(4,5)6/h7-8,15,17H,9-14,16H2,1-6H3,(H,25,28)
InChIKeyTZSRFYJVGSNZNW-UHFFFAOYSA-N
XLogP4.56
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-yl]methyl]carbamate
CID 139523978
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
CID 171652249
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 153344422) is tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)NCC1CCN(c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)CC1.
What is the InChIKey of tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is TZSRFYJVGSNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-23(2,3)31-21(28)25-16-17-9-11-26(12-10-17)18-7-8-20-19(15-18)27(13-14-30-20)22(29)32-24(4,5)6/h7-8,15,17H,9-14,16H2,1-6H3,(H,25,28).
What are the key properties of tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 153344422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).