tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

C22H26N2O4 — CID 70174711

IUPACtert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-15-7-10-19(24)20(25)23-16-11-13-18(14-12-16)27-17-8-5-4-6-9-17/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyGFIIVDQBPVTFNW-IBGZPJMESA-N
MW382.46 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70174711) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70174711
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-15-7-10-19(24)20(25)23-16-11-13-18(14-12-16)27-17-8-5-4-6-9-17/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyGFIIVDQBPVTFNW-IBGZPJMESA-N
XLogP4.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11101307
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 70174711) is tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GFIIVDQBPVTFNW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-15-7-10-19(24)20(25)23-16-11-13-18(14-12-16)27-17-8-5-4-6-9-17/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70174711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).