benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate

C21H28N2O5 — CID 10668008

IUPACbenzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@]2(C(=O)OCc3ccccc3)CCCN2C1=O
InChIInChI=1S/C21H28N2O5/c1-20(2,3)28-19(26)22-16-10-12-21(11-7-13-23(21)17(16)24)18(25)27-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,22,26)/t16-,21-/m1/s1
InChIKeyOGNJISNVWHWACX-IIBYNOLFSA-N
MW388.46 g/mol
LogP2.78
Rot. Bonds4

About benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate

benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate (PubChem CID 10668008) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate.

Molecular Properties

Compound Namebenzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
PubChem CID10668008
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namebenzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@]2(C(=O)OCc3ccccc3)CCCN2C1=O
InChIInChI=1S/C21H28N2O5/c1-20(2,3)28-19(26)22-16-10-12-21(11-7-13-23(21)17(16)24)18(25)27-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,22,26)/t16-,21-/m1/s1
InChIKeyOGNJISNVWHWACX-IIBYNOLFSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
methyl (2S)-2-[[(6R,8aR)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carbonyl]amino]-3-phenylpropanoate
CID 10815727
benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 54569138
benzyl (NZ)-N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 87869730
tert-butyl N-[(3R)-1-(1-carbamoylcyclopentyl)-2-oxopyrrolidin-3-yl]carbamate
CID 10614962
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 71436087
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate
CID 124636317

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The IUPAC name of benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate (CID 10668008) is benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate.
What is the SMILES notation for benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The canonical SMILES for benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@]2(C(=O)OCc3ccccc3)CCCN2C1=O.
What is the InChIKey of benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The InChIKey is OGNJISNVWHWACX-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-20(2,3)28-19(26)22-16-10-12-21(11-7-13-23(21)17(16)24)18(25)27-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,22,26)/t16-,21-/m1/s1.
What are the key properties of benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate is sourced from PubChem (CID 10668008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).