tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol

C24H40N4O4 — CID 177181829

IUPACtert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol
SMILESCC.CO.[H]/N=C/C(=C(/C)N)c1ccc(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H30N4O3.C2H6.CH4O/c1-14(23)17(12-22)16-9-7-15(8-10-16)13-24-19(26)18-6-5-11-25(18)20(27)28-21(2,3)4;2*1-2/h7-10,12,18,22H,5-6,11,13,23H2,1-4H3,(H,24,26);1-2H3;2H,1H3/b17-14+,22-12+;;
InChIKeyIAHDZUOEVVCUBG-MXEGMZDJSA-N
MW448.61 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol

tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol (PubChem CID 177181829) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol
PubChem CID177181829
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Nametert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol
SMILESCC.CO.[H]/N=C/C(=C(/C)N)c1ccc(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H30N4O3.C2H6.CH4O/c1-14(23)17(12-22)16-9-7-15(8-10-16)13-24-19(26)18-6-5-11-25(18)20(27)28-21(2,3)4;2*1-2/h7-10,12,18,22H,5-6,11,13,23H2,1-4H3,(H,24,26);1-2H3;2H,1H3/b17-14+,22-12+;;
InChIKeyIAHDZUOEVVCUBG-MXEGMZDJSA-N
XLogP3.68
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol
CID 177181688
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744150
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
1-O-tert-butyl 2-O-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908637
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol?
The IUPAC name of tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol (CID 177181829) is tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol.
What is the SMILES notation for tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol?
The canonical SMILES for tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol is CC.CO.[H]/N=C/C(=C(/C)N)c1ccc(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol?
The InChIKey is IAHDZUOEVVCUBG-MXEGMZDJSA-N. The full InChI is InChI=1S/C21H30N4O3.C2H6.CH4O/c1-14(23)17(12-22)16-9-7-15(8-10-16)13-24-19(26)18-6-5-11-25(18)20(27)28-21(2,3)4;2*1-2/h7-10,12,18,22H,5-6,11,13,23H2,1-4H3,(H,24,26);1-2H3;2H,1H3/b17-14+,22-12+;;.
What are the key properties of tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol?
tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol has a molecular weight of 448.61 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol is sourced from PubChem (CID 177181829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).