tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate

C22H28FN3O3 — CID 90315443

IUPACtert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3ccnc(F)c3)C2)cc1
InChIInChI=1S/C22H28FN3O3/c1-15(25-21(27)29-22(2,3)4)16-5-7-18(8-6-16)28-19-10-12-26(14-19)17-9-11-24-20(23)13-17/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H,25,27)/t15-,19+/m0/s1
InChIKeyMUBQVIDLURBCCY-HNAYVOBHSA-N
MW401.48 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate (PubChem CID 90315443) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
PubChem CID90315443
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nametert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3ccnc(F)c3)C2)cc1
InChIInChI=1S/C22H28FN3O3/c1-15(25-21(27)29-22(2,3)4)16-5-7-18(8-6-16)28-19-10-12-26(14-19)17-9-11-24-20(23)13-17/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H,25,27)/t15-,19+/m0/s1
InChIKeyMUBQVIDLURBCCY-HNAYVOBHSA-N
XLogP4.46
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[(3R)-1-[2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668892
N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668902
N-[(1S)-1-[4-[(3R)-1-[2-(cyclobutylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668903
N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668899
N-[(1S)-1-[4-[1-(2-pyridin-3-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90315523
N-[1-[4-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123691720
N-[(1S)-1-[4-[1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301768
N-[(1S)-1-[4-[(3R)-1-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668918
N-[1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide
CID 123846169
methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
CID 91824912
N-[(1S)-1-[4-[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473406
N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668669

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate (CID 90315443) is tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(O[C@@H]2CCN(c3ccnc(F)c3)C2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The InChIKey is MUBQVIDLURBCCY-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-15(25-21(27)29-22(2,3)4)16-5-7-18(8-6-16)28-19-10-12-26(14-19)17-9-11-24-20(23)13-17/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H,25,27)/t15-,19+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate has a molecular weight of 401.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate is sourced from PubChem (CID 90315443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).