ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate

C26H31NO4 — CID 66573044

IUPACethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate
SMILESCCOC(=O)CC#C[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H31NO4/c1-4-29-25(28)17-11-16-23(24-20-30-26(2,3)31-24)27(18-21-12-7-5-8-13-21)19-22-14-9-6-10-15-22/h5-10,12-15,23-24H,4,17-20H2,1-3H3/t23-,24-/m1/s1
InChIKeyIGVMKOCBDSCDOR-DNQXCXABSA-N
MW421.54 g/mol
LogP4.17
Rot. Bonds8

About ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate

ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate (PubChem CID 66573044) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate.

Molecular Properties

Compound Nameethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate
PubChem CID66573044
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nameethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate
SMILESCCOC(=O)CC#C[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H31NO4/c1-4-29-25(28)17-11-16-23(24-20-30-26(2,3)31-24)27(18-21-12-7-5-8-13-21)19-22-14-9-6-10-15-22/h5-10,12-15,23-24H,4,17-20H2,1-3H3/t23-,24-/m1/s1
InChIKeyIGVMKOCBDSCDOR-DNQXCXABSA-N
XLogP4.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate with MolForge

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Related Compounds

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(S)-4-(Dibenzylamino)dihydrofuran-2(3H)-one
CID 11129722
N-benzyl-1-[(4R,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-(trimethylsilylmethyl)methanamine
CID 11232820
methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate
CID 11130971
(S)-3-(Dibenzylamino)dihydrofuran-2(3H)-one
CID 14437860
(4R)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,3-dioxolan-2-one
CID 23629604
N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine
CID 42642787
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine
CID 56651054
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 56651055
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-amine
CID 66573043
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-amine
CID 66573565
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine
CID 66573613

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate?
The IUPAC name of ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate (CID 66573044) is ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate.
What is the SMILES notation for ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate?
The canonical SMILES for ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate is CCOC(=O)CC#C[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate?
The InChIKey is IGVMKOCBDSCDOR-DNQXCXABSA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-29-25(28)17-11-16-23(24-20-30-26(2,3)31-24)27(18-21-12-7-5-8-13-21)19-22-14-9-6-10-15-22/h5-10,12-15,23-24H,4,17-20H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate?
ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate has a molecular weight of 421.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate is sourced from PubChem (CID 66573044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).