1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one

C27H40N2O4 — CID 22852946

IUPAC1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one
SMILESCCOC(OCC)[C@@H]1CCCN1C(=O)[C@H]1NCCC1C(=O)CC[C@@H]1CCc2ccccc2C1
InChIInChI=1S/C27H40N2O4/c1-3-32-27(33-4-2)23-10-7-17-29(23)26(31)25-22(15-16-28-25)24(30)14-12-19-11-13-20-8-5-6-9-21(20)18-19/h5-6,8-9,19,22-23,25,27-28H,3-4,7,10-18H2,1-2H3/t19-,22?,23-,25-/m0/s1
InChIKeySMPLWLRLHWVYRA-GNSBVZQVSA-N
MW456.63 g/mol
LogP3.51
Rot. Bonds10

About 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one

1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one (PubChem CID 22852946) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one
PubChem CID22852946
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one
SMILESCCOC(OCC)[C@@H]1CCCN1C(=O)[C@H]1NCCC1C(=O)CC[C@@H]1CCc2ccccc2C1
InChIInChI=1S/C27H40N2O4/c1-3-32-27(33-4-2)23-10-7-17-29(23)26(31)25-22(15-16-28-25)24(30)14-12-19-11-13-20-8-5-6-9-21(20)18-19/h5-6,8-9,19,22-23,25,27-28H,3-4,7,10-18H2,1-2H3/t19-,22?,23-,25-/m0/s1
InChIKeySMPLWLRLHWVYRA-GNSBVZQVSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one (CID 22852946) is 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one is CCOC(OCC)[C@@H]1CCCN1C(=O)[C@H]1NCCC1C(=O)CC[C@@H]1CCc2ccccc2C1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one?
The InChIKey is SMPLWLRLHWVYRA-GNSBVZQVSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-3-32-27(33-4-2)23-10-7-17-29(23)26(31)25-22(15-16-28-25)24(30)14-12-19-11-13-20-8-5-6-9-21(20)18-19/h5-6,8-9,19,22-23,25,27-28H,3-4,7,10-18H2,1-2H3/t19-,22?,23-,25-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one?
1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one has a molecular weight of 456.63 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one is sourced from PubChem (CID 22852946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).