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

C15H21FN2O2 — CID 57366592

IUPACtert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1c1ccccc1F
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-11(13)10-6-4-5-7-12(10)16/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/t11-,13+/m0/s1
InChIKeyXIPNTDCDXQQQDR-WCQYABFASA-N
MW280.34 g/mol
LogP2.41
Rot. Bonds2

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

tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 57366592) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID57366592
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nametert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1c1ccccc1F
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-11(13)10-6-4-5-7-12(10)16/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/t11-,13+/m0/s1
InChIKeyXIPNTDCDXQQQDR-WCQYABFASA-N
XLogP2.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
(2-Isopropyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578371
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609
rac-tert-butyl (3R,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate
CID 17749745
tert-butyl N-(2-amino-3-phenylpropyl)-N-methylcarbamate
CID 57826542
(1-Hydroxyaminomethyl-2-phenylethyl)carbamic acid tert-butyl ester
CID 16099872
tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]amino]ethyl]carbamate
CID 53323967
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
CID 24688788
tert-butyl N-(2-amino-2-phenylethyl)carbamate
CID 2771847
1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 3575823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate (CID 57366592) is tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1c1ccccc1F.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is XIPNTDCDXQQQDR-WCQYABFASA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-11(13)10-6-4-5-7-12(10)16/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/t11-,13+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 280.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 57366592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).