tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol

C15H30N2O4S — CID 177231285

IUPACtert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol
SMILESCONCC(=O)CCC1CCCN1C(=O)OC(C)(C)C.CS
InChIInChI=1S/C14H26N2O4.CH4S/c1-14(2,3)20-13(18)16-9-5-6-11(16)7-8-12(17)10-15-19-4;1-2/h11,15H,5-10H2,1-4H3;2H,1H3
InChIKeyOKDQNPKLITWSQN-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.43
Rot. Bonds6

About tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol

tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol (PubChem CID 177231285) has the molecular formula C15H30N2O4S and a molecular weight of 334.48 g/mol. Its IUPAC name is tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol.

Molecular Properties

Compound Nametert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol
PubChem CID177231285
Molecular FormulaC15H30N2O4S
Molecular Weight334.48 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol
SMILESCONCC(=O)CCC1CCCN1C(=O)OC(C)(C)C.CS
InChIInChI=1S/C14H26N2O4.CH4S/c1-14(2,3)20-13(18)16-9-5-6-11(16)7-8-12(17)10-15-19-4;1-2/h11,15H,5-10H2,1-4H3;2H,1H3
InChIKeyOKDQNPKLITWSQN-UHFFFAOYSA-N
XLogP2.43
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol?
The IUPAC name of tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol (CID 177231285) is tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol.
What is the SMILES notation for tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol?
The canonical SMILES for tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol is CONCC(=O)CCC1CCCN1C(=O)OC(C)(C)C.CS.
What is the InChIKey of tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol?
The InChIKey is OKDQNPKLITWSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.CH4S/c1-14(2,3)20-13(18)16-9-5-6-11(16)7-8-12(17)10-15-19-4;1-2/h11,15H,5-10H2,1-4H3;2H,1H3.
What are the key properties of tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol?
tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol has a molecular weight of 334.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol is sourced from PubChem (CID 177231285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).