tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate

C22H34N2O4 — CID 156623703

IUPACtert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCCNC(=O)OCc2ccccc2)CC1(C)C
InChIInChI=1S/C22H34N2O4/c1-21(2,3)28-20(26)24-15-18(14-22(24,4)5)12-9-13-23-19(25)27-16-17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-16H2,1-5H3,(H,23,25)/t18-/m1/s1
InChIKeySPEKPQXFIRYWOF-GOSISDBHSA-N
MW390.52 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate (PubChem CID 156623703) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
PubChem CID156623703
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CCCNC(=O)OCc2ccccc2)CC1(C)C
InChIInChI=1S/C22H34N2O4/c1-21(2,3)28-20(26)24-15-18(14-22(24,4)5)12-9-13-23-19(25)27-16-17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-16H2,1-5H3,(H,23,25)/t18-/m1/s1
InChIKeySPEKPQXFIRYWOF-GOSISDBHSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[(6-aminosulfanyl-5-phenylmethoxy-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;ethane
CID 153335967
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
CID 175729197
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide
CID 167567256
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
tert-butyl 4-[3-[[6-[amino(methyl)amino]sulfanyloxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
CID 153336146

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate (CID 156623703) is tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CCCNC(=O)OCc2ccccc2)CC1(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate?
The InChIKey is SPEKPQXFIRYWOF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-21(2,3)28-20(26)24-15-18(14-22(24,4)5)12-9-13-23-19(25)27-16-17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-16H2,1-5H3,(H,23,25)/t18-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156623703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).