tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate

C22H27N3O5 — CID 178147985

IUPACtert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(NC(=O)OCc3ccccc3)cn2)C1
InChIInChI=1S/C22H27N3O5/c1-21(2,3)30-20(27)25-12-11-22(28,15-25)18-10-9-17(13-23-18)24-19(26)29-14-16-7-5-4-6-8-16/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyKCFBEAYKNSIQCX-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 178147985) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID178147985
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(NC(=O)OCc3ccccc3)cn2)C1
InChIInChI=1S/C22H27N3O5/c1-21(2,3)30-20(27)25-12-11-22(28,15-25)18-10-9-17(13-23-18)24-19(26)29-14-16-7-5-4-6-8-16/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,24,26)
InChIKeyKCFBEAYKNSIQCX-UHFFFAOYSA-N
XLogP3.66
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154465946
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 54214549
2-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]acetic acid
CID 107338260

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate (CID 178147985) is tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(NC(=O)OCc3ccccc3)cn2)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is KCFBEAYKNSIQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-21(2,3)30-20(27)25-12-11-22(28,15-25)18-10-9-17(13-23-18)24-19(26)29-14-16-7-5-4-6-8-16/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178147985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).