tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate

C17H28N2O5 — CID 46894506

IUPACtert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)N2[C@H](C(=O)OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C17H28N2O5/c1-16(2,3)23-14(21)12-8-7-11-10(9-13(20)19(11)12)18-15(22)24-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,22)/t10-,11-,12-/m0/s1
InChIKeyKYZFATGVGRLPJN-SRVKXCTJSA-N
MW340.42 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate

tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate (PubChem CID 46894506) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate
PubChem CID46894506
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Nametert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)N2[C@H](C(=O)OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C17H28N2O5/c1-16(2,3)23-14(21)12-8-7-11-10(9-13(20)19(11)12)18-15(22)24-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,22)/t10-,11-,12-/m0/s1
InChIKeyKYZFATGVGRLPJN-SRVKXCTJSA-N
XLogP1.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 155622644
tert-butyl N-(3-hydroxy-2-oxopiperidin-4-yl)carbamate
CID 130420312
tert-butyl N-[2-(4-amino-2-oxopyrrolidin-1-yl)cyclohexyl]carbamate
CID 168698667
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
methyl (4S,7S,9aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxylate
CID 15296200
tert-butyl N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11514113
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
CID 167292263
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate?
The IUPAC name of tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate (CID 46894506) is tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate is CC(C)(C)OC(=O)N[C@H]1CC(=O)N2[C@H](C(=O)OC(C)(C)C)CC[C@@H]12.
What is the InChIKey of tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate?
The InChIKey is KYZFATGVGRLPJN-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-16(2,3)23-14(21)12-8-7-11-10(9-13(20)19(11)12)18-15(22)24-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,22)/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate?
tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate is sourced from PubChem (CID 46894506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).