tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

C16H23FN2O2 — CID 66691976

IUPACtert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
SMILESCc1ccc(F)c([C@H]2CNC[C@@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23FN2O2/c1-10-5-6-13(17)11(7-10)12-8-18-9-14(12)19-15(20)21-16(2,3)4/h5-7,12,14,18H,8-9H2,1-4H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyTWBUJJCJAYRIST-OCCSQVGLSA-N
MW294.37 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 66691976) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
PubChem CID66691976
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
SMILESCc1ccc(F)c([C@H]2CNC[C@@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23FN2O2/c1-10-5-6-13(17)11(7-10)12-8-18-9-14(12)19-15(20)21-16(2,3)4/h5-7,12,14,18H,8-9H2,1-4H3,(H,19,20)/t12-,14+/m1/s1
InChIKeyTWBUJJCJAYRIST-OCCSQVGLSA-N
XLogP2.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
tert-butyl N-[(3R,4R)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]carbamate
CID 129493172
tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate
CID 176681990
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 95240515
tert-butyl N-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
CID 57366582
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate
CID 121199439
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 155905095
tert-butyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66695985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (CID 66691976) is tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is Cc1ccc(F)c([C@H]2CNC[C@@H]2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is TWBUJJCJAYRIST-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-10-5-6-13(17)11(7-10)12-8-18-9-14(12)19-15(20)21-16(2,3)4/h5-7,12,14,18H,8-9H2,1-4H3,(H,19,20)/t12-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 294.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66691976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).