tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate

C16H28N2O6 — CID 122397845

IUPACtert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@]1(C(=O)OC(C)(C)C)CCNC1=O
InChIInChI=1S/C16H28N2O6/c1-14(2,3)23-12(20)16(8-9-17-11(16)19)18(10-22-7)13(21)24-15(4,5)6/h8-10H2,1-7H3,(H,17,19)/t16-/m0/s1
InChIKeyFCRRSQGROMSLJG-INIZCTEOSA-N
MW344.41 g/mol
LogP1.43
Rot. Bonds4

About tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate

tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate (PubChem CID 122397845) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
PubChem CID122397845
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Nametert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@]1(C(=O)OC(C)(C)C)CCNC1=O
InChIInChI=1S/C16H28N2O6/c1-14(2,3)23-12(20)16(8-9-17-11(16)19)18(10-22-7)13(21)24-15(4,5)6/h8-10H2,1-7H3,(H,17,19)/t16-/m0/s1
InChIKeyFCRRSQGROMSLJG-INIZCTEOSA-N
XLogP1.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
CID 122397846
tert-butyl N-amino-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
CID 162739122
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323
tert-butyl (2S)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134843164
ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525
1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclopropane-1-carboxylic acid
CID 103439539
tert-butyl N-ethyl-N-[1-(hydroxymethyl)cyclobutyl]carbamate
CID 171784493
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901
ethyl (3S)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxolane-3-carboxylate
CID 102389624
tert-butyl (5S)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 86330800
tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
CID 122381333
2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 66832283

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate (CID 122397845) is tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate is COCN(C(=O)OC(C)(C)C)[C@@]1(C(=O)OC(C)(C)C)CCNC1=O.
What is the InChIKey of tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is FCRRSQGROMSLJG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-14(2,3)23-12(20)16(8-9-17-11(16)19)18(10-22-7)13(21)24-15(4,5)6/h8-10H2,1-7H3,(H,17,19)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate?
tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 122397845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).