(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine

C29H39NO5 — CID 11420263

IUPAC(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
SMILESC=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C29H39NO5/c1-6-13-23(30-18-21-14-9-7-10-15-21)25(31-19-22-16-11-8-12-17-22)27-26(34-29(4,5)35-27)24-20-32-28(2,3)33-24/h6-12,14-17,23-27,30H,1,13,18-20H2,2-5H3/t23-,24-,25+,26-,27-/m1/s1
InChIKeyJPEAAOYZGNUBEE-IURCNINISA-N
MW481.63 g/mol
LogP4.98
Rot. Bonds11

About (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine

(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine (PubChem CID 11420263) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine.

Molecular Properties

Compound Name(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
PubChem CID11420263
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Name(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
SMILESC=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C29H39NO5/c1-6-13-23(30-18-21-14-9-7-10-15-21)25(31-19-22-16-11-8-12-17-22)27-26(34-29(4,5)35-27)24-20-32-28(2,3)33-24/h6-12,14-17,23-27,30H,1,13,18-20H2,2-5H3/t23-,24-,25+,26-,27-/m1/s1
InChIKeyJPEAAOYZGNUBEE-IURCNINISA-N
XLogP4.98
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]pyrrolidine
CID 15749486
(2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-N-methylpiperidin-4-amine
CID 90666221
(2S,4R)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-methoxypiperidine
CID 90667071
(2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-methoxypiperidine
CID 90667072
(2S,4S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-methoxypiperidine
CID 90667074
(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]pyrrolidine
CID 15749487
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclopropylamino)propan-1-ol
CID 5275355
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275356
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275357
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
CID 5275358

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine?
The IUPAC name of (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine (CID 11420263) is (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine.
What is the SMILES notation for (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine?
The canonical SMILES for (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine is C=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine?
The InChIKey is JPEAAOYZGNUBEE-IURCNINISA-N. The full InChI is InChI=1S/C29H39NO5/c1-6-13-23(30-18-21-14-9-7-10-15-21)25(31-19-22-16-11-8-12-17-22)27-26(34-29(4,5)35-27)24-20-32-28(2,3)33-24/h6-12,14-17,23-27,30H,1,13,18-20H2,2-5H3/t23-,24-,25+,26-,27-/m1/s1.
What are the key properties of (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine?
(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine has a molecular weight of 481.63 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine is sourced from PubChem (CID 11420263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).