tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate

C24H31FN2O2 — CID 91006329

IUPACtert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate
SMILESC[C@@H](c1ccccc1)N1CCC(C(NC(=O)OC(C)(C)C)c2ccccc2F)C1
InChIInChI=1S/C24H31FN2O2/c1-17(18-10-6-5-7-11-18)27-15-14-19(16-27)22(20-12-8-9-13-21(20)25)26-23(28)29-24(2,3)4/h5-13,17,19,22H,14-16H2,1-4H3,(H,26,28)/t17-,19?,22?/m0/s1
InChIKeyMDCBRMSINWPGIO-QXAHSBQVSA-N
MW398.52 g/mol
LogP5.47
Rot. Bonds5

About tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 91006329) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID91006329
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Nametert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate
SMILESC[C@@H](c1ccccc1)N1CCC(C(NC(=O)OC(C)(C)C)c2ccccc2F)C1
InChIInChI=1S/C24H31FN2O2/c1-17(18-10-6-5-7-11-18)27-15-14-19(16-27)22(20-12-8-9-13-21(20)25)26-23(28)29-24(2,3)4/h5-13,17,19,22H,14-16H2,1-4H3,(H,26,28)/t17-,19?,22?/m0/s1
InChIKeyMDCBRMSINWPGIO-QXAHSBQVSA-N
XLogP5.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-carbamic acid tert-butyl ester
CID 3217175
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
(S)-ethyl biphenyl-2-ylmethyl(pyrrolidin-3-yl)carbamate
CID 24962988
Biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-carbamic acid methyl ester
CID 25195291
Biphenyl-2-ylmethyl-(R)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578271
Biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-carbamic acid isopropyl ester
CID 44578370
(2-Isopropyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578371
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
tert-butyl N-[4-[3-(dibenzylamino)propylamino]butyl]carbamate
CID 145983561
tert-butyl N-[4-[3-(dibenzylamino)propylamino]cyclohexyl]carbamate
CID 145983714
tert-butyl N-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propylamino]cyclohexyl]carbamate
CID 145984289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate (CID 91006329) is tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate is C[C@@H](c1ccccc1)N1CCC(C(NC(=O)OC(C)(C)C)c2ccccc2F)C1.
What is the InChIKey of tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is MDCBRMSINWPGIO-QXAHSBQVSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-17(18-10-6-5-7-11-18)27-15-14-19(16-27)22(20-12-8-9-13-21(20)25)26-23(28)29-24(2,3)4/h5-13,17,19,22H,14-16H2,1-4H3,(H,26,28)/t17-,19?,22?/m0/s1.
What are the key properties of tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 398.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-fluorophenyl)-[1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 91006329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).