(2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile

C30H29N3O — CID 177428931

IUPAC(2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile
SMILESN#C/C(C1=NCCC1)=C1\CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1
InChIInChI=1S/C30H29N3O/c31-21-27(28-17-10-20-32-28)29-19-18-26(33-29)22-34-30(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26,33H,10,17-20,22H2/b29-27-/t26-/m0/s1
InChIKeyLQLLFCSNOFTNNA-CTOGLKSTSA-N
MW447.58 g/mol
LogP5.76
Rot. Bonds7

About (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile

(2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile (PubChem CID 177428931) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile
PubChem CID177428931
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name(2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile
SMILESN#C/C(C1=NCCC1)=C1\CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1
InChIInChI=1S/C30H29N3O/c31-21-27(28-17-10-20-32-28)29-19-18-26(33-29)22-34-30(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26,33H,10,17-20,22H2/b29-27-/t26-/m0/s1
InChIKeyLQLLFCSNOFTNNA-CTOGLKSTSA-N
XLogP5.76
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-(trityloxymethyl)-3,4-dihydro-2H-pyrrole
CID 135006700
(1S,2R,3R,4S)-3,4-dihydroxy-2-(trityloxymethyl)cyclopentane-1-carbonitrile
CID 53349932
3-(trityloxymethyl)cyclobutan-1-ol
CID 14796870
2-methylidene-3-(trityloxymethyl)cyclopentan-1-ol
CID 141267645
2-(trityloxymethyl)oxane-3,4-diol
CID 85275479
4-(trityloxymethyl)cyclohex-2-ene-1,2-diol
CID 67634186
(1S,4R)-4-(trityloxymethyl)cyclopent-2-en-1-ol
CID 10021190
acetonitrile;(5S)-2,3-dimethyl-5-(trityloxymethyl)oxolane;propane-2,2-diol
CID 143157543
(5R)-1-amino-5-(trityloxymethyl)pyrrolidin-2-one
CID 95387074
(2S,3R,4R)-2-(trityloxymethyl)oxolane-3,4-diol
CID 101240446
2-(trityloxymethyl)oxane-3,4,5-triol
CID 73104798
(2S,4S,5R)-5-(trityloxymethyl)oxolane-2,4-diol
CID 171126516

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile (CID 177428931) is (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile is N#C/C(C1=NCCC1)=C1\CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1.
What is the InChIKey of (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile?
The InChIKey is LQLLFCSNOFTNNA-CTOGLKSTSA-N. The full InChI is InChI=1S/C30H29N3O/c31-21-27(28-17-10-20-32-28)29-19-18-26(33-29)22-34-30(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26,33H,10,17-20,22H2/b29-27-/t26-/m0/s1.
What are the key properties of (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile?
(2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile has a molecular weight of 447.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-2-[(5S)-5-(trityloxymethyl)pyrrolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 177428931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).