tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate

C15H22N2O4 — CID 145050678

IUPACtert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2cccnc2)[C@H](C(O)O)C1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-8-11(12(9-17)13(18)19)10-5-4-6-16-7-10/h4-7,11-13,18-19H,8-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyZNOVGKXCPWFVPU-NWDGAFQWSA-N
MW294.35 g/mol
LogP1.34
Rot. Bonds2

About tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate (PubChem CID 145050678) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
PubChem CID145050678
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2cccnc2)[C@H](C(O)O)C1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-8-11(12(9-17)13(18)19)10-5-4-6-16-7-10/h4-7,11-13,18-19H,8-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyZNOVGKXCPWFVPU-NWDGAFQWSA-N
XLogP1.34
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10107410
tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162501690
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 118980688
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
CID 175367131
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate (CID 145050678) is tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2cccnc2)[C@H](C(O)O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate?
The InChIKey is ZNOVGKXCPWFVPU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-8-11(12(9-17)13(18)19)10-5-4-6-16-7-10/h4-7,11-13,18-19H,8-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 145050678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).