tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H30Cl2N2O4 — CID 60575510

IUPACtert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C22H30Cl2N2O4/c1-21(2,3)30-20(28)26-10-4-5-18(26)19(27)25-14-22(8-11-29-12-9-22)16-7-6-15(23)13-17(16)24/h6-7,13,18H,4-5,8-12,14H2,1-3H3,(H,25,27)
InChIKeyXQDHEJOEMYHVTJ-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 60575510) has the molecular formula C22H30Cl2N2O4 and a molecular weight of 457.40 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID60575510
Molecular FormulaC22H30Cl2N2O4
Molecular Weight457.40 g/mol
Exact Mass456.16
IUPAC Nametert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C22H30Cl2N2O4/c1-21(2,3)30-20(28)26-10-4-5-18(26)19(27)25-14-22(8-11-29-12-9-22)16-7-6-15(23)13-17(16)24/h6-7,13,18H,4-5,8-12,14H2,1-3H3,(H,25,27)
InChIKeyXQDHEJOEMYHVTJ-UHFFFAOYSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110625462
methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254642
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 60554807
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 71886523
(2R,3S)-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-methylmorpholine-3-carboxamide
CID 120927859
tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67773605
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 60575510) is tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCC1(c2ccc(Cl)cc2Cl)CCOCC1.
What is the InChIKey of tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XQDHEJOEMYHVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N2O4/c1-21(2,3)30-20(28)26-10-4-5-18(26)19(27)25-14-22(8-11-29-12-9-22)16-7-6-15(23)13-17(16)24/h6-7,13,18H,4-5,8-12,14H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 457.40 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 60575510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).