tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde

C46H64N4O5 — CID 159940919

IUPACtert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde
SMILESC.C.CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1.CC(C)(C)OC(=O)N[C@@H]1CCNC1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H28N2O2.C13H10O.C9H18N2O2.2CH4/c1-22(2,3)26-21(25)23-20-13-14-24(16-20)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-9(2,3)13-8(12)11-7-4-5-10-6-7;;/h4-12,20H,13-16H2,1-3H3,(H,23,25);1-10H;7,10H,4-6H2,1-3H3,(H,11,12);2*1H4/t20-;;7-;;/m1.1../s1
InChIKeyOAWDUQKEJWJVNF-PQPSNUGOSA-N
MW753.04 g/mol
LogP9.76
Rot. Bonds7

About tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde

tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde (PubChem CID 159940919) has the molecular formula C46H64N4O5 and a molecular weight of 753.04 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde
PubChem CID159940919
Molecular FormulaC46H64N4O5
Molecular Weight753.04 g/mol
Exact Mass752.49
IUPAC Nametert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde
SMILESC.C.CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1.CC(C)(C)OC(=O)N[C@@H]1CCNC1.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H28N2O2.C13H10O.C9H18N2O2.2CH4/c1-22(2,3)26-21(25)23-20-13-14-24(16-20)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-9(2,3)13-8(12)11-7-4-5-10-6-7;;/h4-12,20H,13-16H2,1-3H3,(H,23,25);1-10H;7,10H,4-6H2,1-3H3,(H,11,12);2*1H4/t20-;;7-;;/m1.1../s1
InChIKeyOAWDUQKEJWJVNF-PQPSNUGOSA-N
XLogP9.76
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.04
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde?
The IUPAC name of tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde (CID 159940919) is tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde is C.C.CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1.CC(C)(C)OC(=O)N[C@@H]1CCNC1.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde?
The InChIKey is OAWDUQKEJWJVNF-PQPSNUGOSA-N. The full InChI is InChI=1S/C22H28N2O2.C13H10O.C9H18N2O2.2CH4/c1-22(2,3)26-21(25)23-20-13-14-24(16-20)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-9(2,3)13-8(12)11-7-4-5-10-6-7;;/h4-12,20H,13-16H2,1-3H3,(H,23,25);1-10H;7,10H,4-6H2,1-3H3,(H,11,12);2*1H4/t20-;;7-;;/m1.1../s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde?
tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde has a molecular weight of 753.04 g/mol, XLogP of 9.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;methane;4-phenylbenzaldehyde is sourced from PubChem (CID 159940919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).