tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate

C20H31N3O5 — CID 70322481

IUPACtert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC1=CC([C@]2(O)C[C@@H](C(N)=O)N(C(=O)CNC(=O)OC(C)(C)C)C2)CC(C)=C1
InChIInChI=1S/C20H31N3O5/c1-12-6-13(2)8-14(7-12)20(27)9-15(17(21)25)23(11-20)16(24)10-22-18(26)28-19(3,4)5/h6-7,14-15,27H,8-11H2,1-5H3,(H2,21,25)(H,22,26)/t14?,15-,20-/m0/s1
InChIKeyAFYTVTWRADSZGV-NEYBVYDXSA-N
MW393.48 g/mol
LogP1.24
Rot. Bonds4

About tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70322481) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID70322481
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC1=CC([C@]2(O)C[C@@H](C(N)=O)N(C(=O)CNC(=O)OC(C)(C)C)C2)CC(C)=C1
InChIInChI=1S/C20H31N3O5/c1-12-6-13(2)8-14(7-12)20(27)9-15(17(21)25)23(11-20)16(24)10-22-18(26)28-19(3,4)5/h6-7,14-15,27H,8-11H2,1-5H3,(H2,21,25)(H,22,26)/t14?,15-,20-/m0/s1
InChIKeyAFYTVTWRADSZGV-NEYBVYDXSA-N
XLogP1.24
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-ethenyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329849
tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70301160
[2-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70944512
tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 171445931
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123250101
tert-butyl N-[2-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 53345993
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
acetylene;tert-butyl N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropane;N-prop-1-en-2-ylacetamide
CID 143675504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70322481) is tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate is CC1=CC([C@]2(O)C[C@@H](C(N)=O)N(C(=O)CNC(=O)OC(C)(C)C)C2)CC(C)=C1.
What is the InChIKey of tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is AFYTVTWRADSZGV-NEYBVYDXSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-12-6-13(2)8-14(7-12)20(27)9-15(17(21)25)23(11-20)16(24)10-22-18(26)28-19(3,4)5/h6-7,14-15,27H,8-11H2,1-5H3,(H2,21,25)(H,22,26)/t14?,15-,20-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S,4R)-2-carbamoyl-4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70322481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).