(3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate

C31H41FN2O2 — CID 155724928

IUPAC(3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate
SMILESCC(C)(C)OC=O.CN(Cc1ccccc1)Cc1ccccc1.F[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H17N.C11H14FN.C5H10O2/c1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;1-5(2,3)7-4-6/h2-11H,12-13H2,1H3;1-5,11H,6-9H2;4H,1-3H3/t;11-;/m.1./s1
InChIKeyJGJARTDNGGXGET-OUTUKCSBSA-N
MW492.68 g/mol
LogP6.51
Rot. Bonds7

About (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate

(3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate (PubChem CID 155724928) has the molecular formula C31H41FN2O2 and a molecular weight of 492.68 g/mol. Its IUPAC name is (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate.

Molecular Properties

Compound Name(3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate
PubChem CID155724928
Molecular FormulaC31H41FN2O2
Molecular Weight492.68 g/mol
Exact Mass492.32
IUPAC Name(3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate
SMILESCC(C)(C)OC=O.CN(Cc1ccccc1)Cc1ccccc1.F[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H17N.C11H14FN.C5H10O2/c1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;1-5(2,3)7-4-6/h2-11H,12-13H2,1H3;1-5,11H,6-9H2;4H,1-3H3/t;11-;/m.1./s1
InChIKeyJGJARTDNGGXGET-OUTUKCSBSA-N
XLogP6.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate
CID 174536749
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
1-[benzyl(methyl)amino]-3-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 72897099
(1-benzyl-4-methylpiperidin-3-yl)methyl-tert-butylcarbamic acid
CID 67241240
(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate
CID 142014962
[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid
CID 54099067
(3R)-1-benzyl-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335856
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
CID 59239835

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate?
The IUPAC name of (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate (CID 155724928) is (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate.
What is the SMILES notation for (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate?
The canonical SMILES for (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate is CC(C)(C)OC=O.CN(Cc1ccccc1)Cc1ccccc1.F[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate?
The InChIKey is JGJARTDNGGXGET-OUTUKCSBSA-N. The full InChI is InChI=1S/C15H17N.C11H14FN.C5H10O2/c1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;1-5(2,3)7-4-6/h2-11H,12-13H2,1H3;1-5,11H,6-9H2;4H,1-3H3/t;11-;/m.1./s1.
What are the key properties of (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate?
(3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate has a molecular weight of 492.68 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate is sourced from PubChem (CID 155724928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).